PubChemLite - Cyclopropanecarbothioamide, n-[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]- (C20H18FN5O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C(=S)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)N4C5=CC=CC=C5N=N4)F

InChI

InChI=1S/C20H18FN5O2S/c21-15-9-13(7-8-17(15)26-18-4-2-1-3-16(18)23-24-26)25-11-14(28-20(25)27)10-22-19(29)12-5-6-12/h1-4,7-9,12,14H,5-6,10-11H2,(H,22,29)/t14-/m0/s1

InChIKey

YLMFCRMFFDEGFG-AWEZNQCLSA-N

Compound name

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarbothioamide

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]+	412.12380	194.4
[M+Na]+	434.10574	206.1
[M-H]-	410.10924	203.6
[M+NH4]+	429.15034	199.0
[M+K]+	450.07968	198.6
[M+H-H2O]+	394.11378	185.6
[M+HCOO]-	456.11472	207.7
[M+CH3COO]-	470.13037	203.4
[M+Na-2H]-	432.09119	191.2
[M]+	411.11597	199.2
[M]-	411.11707	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.12380

194.4

[M+Na]+

434.10574

206.1

[M-H]-

410.10924

203.6

[M+NH4]+

429.15034

199.0

[M+K]+

450.07968

198.6

[M+H-H2O]+

394.11378

185.6

[M+HCOO]-

456.11472

207.7

[M+CH3COO]-

470.13037

203.4

[M+Na-2H]-

432.09119

191.2

[M]+

411.11597

199.2

[M]-

411.11707

199.2

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

Cyclopropanecarbothioamide, n-[[(5s)-3-[4-(1h-1,2,3-benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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