PubChemLite - (5s)-3-[3-fluoro-4-(5-{[methyl(methylsulfonyl)amino]methyl}(1,3,4-thiadiazol-2-yl))phenyl]-5-{[(thioxoethyl)amino]methyl}-1,3-oxazolidin-2-one (C17H20FN5O4S3)

Structural Information

Molecular Formula

SMILES

CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)C3=NN=C(S3)CN(C)S(=O)(=O)C)F

InChI

InChI=1S/C17H20FN5O4S3/c1-10(28)19-7-12-8-23(17(24)27-12)11-4-5-13(14(18)6-11)16-21-20-15(29-16)9-22(2)30(3,25)26/h4-6,12H,7-9H2,1-3H3,(H,19,28)/t12-/m0/s1

InChIKey

BASRGDTUOCPQRQ-LBPRGKRZSA-N

Compound name

N-[[(5S)-3-[3-fluoro-4-[5-[[methyl(methylsulfonyl)amino]methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	474.07341	206.6
[M+Na]+	496.05535	214.8
[M-H]-	472.05885	213.1
[M+NH4]+	491.09995	214.2
[M+K]+	512.02929	209.3
[M+H-H2O]+	456.06339	200.0
[M+HCOO]-	518.06433	210.5
[M+CH3COO]-	532.07998	234.9
[M+Na-2H]-	494.04080	203.2
[M]+	473.06558	210.5
[M]-	473.06668	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.07341

206.6

[M+Na]+

496.05535

214.8

[M-H]-

472.05885

213.1

[M+NH4]+

491.09995

214.2

[M+K]+

512.02929

209.3

[M+H-H2O]+

456.06339

200.0

[M+HCOO]-

518.06433

210.5

[M+CH3COO]-

532.07998

234.9

[M+Na-2H]-

494.04080

203.2

[M]+

473.06558

210.5

[M]-

473.06668

210.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5s)-3-[3-fluoro-4-(5-{[methyl(methylsulfonyl)amino]methyl}(1,3,4-thiadiazol-2-yl))phenyl]-5-{[(thioxoethyl)amino]methyl}-1,3-oxazolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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