PubChemLite - Nsc681074 (C14H15N3O9S2)

Structural Information

Molecular Formula

SMILES

CC1(C(N2C(S1(=O)=O)C(C2=O)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)O)C

InChI

InChI=1S/C14H15N3O9S2/c1-14(2)10(13(19)20)16-11(18)9(12(16)27(14,23)24)15-28(25,26)8-5-3-7(4-6-8)17(21)22/h3-6,9-10,12,15H,1-2H3,(H,19,20)

InChIKey

FVBMLTFPLDIRHD-UHFFFAOYSA-N

Compound name

3,3-dimethyl-6-[(4-nitrophenyl)sulfonylamino]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-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]+	434.03224	185.4
[M+Na]+	456.01418	186.3
[M-H]-	432.01768	187.7
[M+NH4]+	451.05878	190.4
[M+K]+	471.98812	182.9
[M+H-H2O]+	416.02222	178.9
[M+HCOO]-	478.02316	191.6
[M+CH3COO]-	492.03881	216.7
[M+Na-2H]-	453.99963	192.3
[M]+	433.02441	195.7
[M]-	433.02551	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.03224

185.4

[M+Na]+

456.01418

186.3

[M-H]-

432.01768

187.7

[M+NH4]+

451.05878

190.4

[M+K]+

471.98812

182.9

[M+H-H2O]+

416.02222

178.9

[M+HCOO]-

478.02316

191.6

[M+CH3COO]-

492.03881

216.7

[M+Na-2H]-

453.99963

192.3

[M]+

433.02441

195.7

[M]-

433.02551

195.7

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

Nsc681074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe