PubChemLite - Gcc-4401c (C18H18ClN5O3S)

Structural Information

Molecular Formula

SMILES

C1CN(NC=N1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C18H18ClN5O3S/c19-16-6-5-15(28-16)17(25)21-9-14-10-23(18(26)27-14)12-1-3-13(4-2-12)24-8-7-20-11-22-24/h1-6,11,14H,7-10H2,(H,20,22)(H,21,25)/t14-/m0/s1

InChIKey

ZFDKSINSDZTWFU-AWEZNQCLSA-N

Compound name

5-chloro-N-[[(5S)-3-[4-(5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

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]+	420.08916	195.0
[M+Na]+	442.07110	201.8
[M-H]-	418.07460	202.6
[M+NH4]+	437.11570	202.1
[M+K]+	458.04504	196.3
[M+H-H2O]+	402.07914	185.8
[M+HCOO]-	464.08008	200.9
[M+CH3COO]-	478.09573	202.8
[M+Na-2H]-	440.05655	190.0
[M]+	419.08133	195.0
[M]-	419.08243	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.08916

195.0

[M+Na]+

442.07110

201.8

[M-H]-

418.07460

202.6

[M+NH4]+

437.11570

202.1

[M+K]+

458.04504

196.3

[M+H-H2O]+

402.07914

185.8

[M+HCOO]-

464.08008

200.9

[M+CH3COO]-

478.09573

202.8

[M+Na-2H]-

440.05655

190.0

[M]+

419.08133

195.0

[M]-

419.08243

195.0

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

Gcc-4401c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe