PubChemLite - 3-amino-n-[[(5s)-3-[4-(benzotriazol-1-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]propanethioamide (C19H19FN6O2S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)N3C4=CC=CC=C4N=N3)F)CNC(=S)CCN

InChI

InChI=1S/C19H19FN6O2S/c20-14-9-12(25-11-13(28-19(25)27)10-22-18(29)7-8-21)5-6-16(14)26-17-4-2-1-3-15(17)23-24-26/h1-6,9,13H,7-8,10-11,21H2,(H,22,29)/t13-/m0/s1

InChIKey

ZPHARNVZZQMGGK-ZDUSSCGKSA-N

Compound name

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

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]+	415.13468	194.9
[M+Na]+	437.11662	204.6
[M-H]-	413.12012	201.0
[M+NH4]+	432.16122	203.5
[M+K]+	453.09056	198.4
[M+H-H2O]+	397.12466	185.2
[M+HCOO]-	459.12560	208.4
[M+CH3COO]-	473.14125	203.8
[M+Na-2H]-	435.10207	192.5
[M]+	414.12685	197.2
[M]-	414.12795	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13468

194.9

[M+Na]+

437.11662

204.6

[M-H]-

413.12012

201.0

[M+NH4]+

432.16122

203.5

[M+K]+

453.09056

198.4

[M+H-H2O]+

397.12466

185.2

[M+HCOO]-

459.12560

208.4

[M+CH3COO]-

473.14125

203.8

[M+Na-2H]-

435.10207

192.5

[M]+

414.12685

197.2

[M]-

414.12795

197.2

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

3-amino-n-[[(5s)-3-[4-(benzotriazol-1-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]propanethioamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe