PubChemLite - Nsc651601 (C18H19N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)S(=O)C1)CCC#N

InChI

InChI=1S/C18H19N3O5S2/c1-11(22)26-9-12-10-28(25)18-16(17(24)21(18)14(12)5-2-6-19)20-15(23)8-13-4-3-7-27-13/h3-4,7,16,18H,2,5,8-10H2,1H3,(H,20,23)

InChIKey

KXQOUFACXSICMS-UHFFFAOYSA-N

Compound name

[2-(2-cyanoethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

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]+	422.08388	195.5
[M+Na]+	444.06582	199.8
[M-H]-	420.06932	199.4
[M+NH4]+	439.11042	199.9
[M+K]+	460.03976	200.0
[M+H-H2O]+	404.07386	176.4
[M+HCOO]-	466.07480	199.8
[M+CH3COO]-	480.09045	233.7
[M+Na-2H]-	442.05127	190.8
[M]+	421.07605	202.9
[M]-	421.07715	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.08388

195.5

[M+Na]+

444.06582

199.8

[M-H]-

420.06932

199.4

[M+NH4]+

439.11042

199.9

[M+K]+

460.03976

200.0

[M+H-H2O]+

404.07386

176.4

[M+HCOO]-

466.07480

199.8

[M+CH3COO]-

480.09045

233.7

[M+Na-2H]-

442.05127

190.8

[M]+

421.07605

202.9

[M]-

421.07715

202.9

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

Nsc651601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe