107937-01-9 (C10H12N2O3S)

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S

SMILES

C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O

InChI

InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)/b3-2+/t6-,9-/m1/s1

InChIKey

ZYLDQHILNOZKIF-DHLUJLSBSA-N

Compound name

(6R,7R)-7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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]+	241.064146	150.3
[M+Na]+	263.046088	155.6
[M-H]-	239.049594	151.0
[M+NH4]+	258.090693	160.3
[M+K]+	279.020028	155.3
[M+H-H2O]+	223.054130	138.1
[M+HCOO]-	285.055071	161.5
[M+CH3COO]-	299.070721	194.7
[M+Na-2H]-	261.031536	149.2
[M]+	240.05632142	157.9
[M]-	240.05741858	157.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

241.064146

150.3

[M+Na]+

263.046088

155.6

[M-H]-

239.049594

151.0

[M+NH4]+

258.090693

160.3

[M+K]+

279.020028

155.3

[M+H-H2O]+

223.054130

138.1

[M+HCOO]-

285.055071

161.5

[M+CH3COO]-

299.070721

194.7

[M+Na-2H]-

261.031536

149.2

[M]+

240.05632142

157.9

[M]-

240.05741858

157.9

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

107937-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe