PubChemLite - 931204-39-6 (C19H20ClN3O6S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC=C(C=C2)NCCOCC(=O)O)CNC(=O)C3=CC=C(S3)Cl

InChI

InChI=1S/C19H20ClN3O6S/c20-16-6-5-15(30-16)18(26)22-9-14-10-23(19(27)29-14)13-3-1-12(2-4-13)21-7-8-28-11-17(24)25/h1-6,14,21H,7-11H2,(H,22,26)(H,24,25)/t14-/m0/s1

InChIKey

AONZTKUREAFWOY-AWEZNQCLSA-N

Compound name

2-[2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]anilino]ethoxy]acetic acid

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]+	454.08342	203.6
[M+Na]+	476.06536	208.4
[M-H]-	452.06886	212.0
[M+NH4]+	471.10996	213.0
[M+K]+	492.03930	204.9
[M+H-H2O]+	436.07340	196.9
[M+HCOO]-	498.07434	215.1
[M+CH3COO]-	512.08999	227.6
[M+Na-2H]-	474.05081	199.7
[M]+	453.07559	209.9
[M]-	453.07669	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.08342

203.6

[M+Na]+

476.06536

208.4

[M-H]-

452.06886

212.0

[M+NH4]+

471.10996

213.0

[M+K]+

492.03930

204.9

[M+H-H2O]+

436.07340

196.9

[M+HCOO]-

498.07434

215.1

[M+CH3COO]-

512.08999

227.6

[M+Na-2H]-

474.05081

199.7

[M]+

453.07559

209.9

[M]-

453.07669

209.9

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

931204-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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