PubChemLite - Nsc641996 (C15H15ClN2O10S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Cl)NC(=O)C(=O)C(/C(=N/O)/C(=O)OC)C(=O)OC)S(=O)(=O)O

InChI

InChI=1S/C15H15ClN2O10S/c1-6-4-7(16)10(8(5-6)29(24,25)26)17-13(20)12(19)9(14(21)27-2)11(18-23)15(22)28-3/h4-5,9,23H,1-3H3,(H,17,20)(H,24,25,26)/b18-11-

InChIKey

KMFZEIBLKQAYCS-WQRHYEAKSA-N

Compound name

3-chloro-2-[[(4Z)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic 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]+	451.02086	186.0
[M+Na]+	473.00280	189.9
[M-H]-	449.00630	188.4
[M+NH4]+	468.04740	194.0
[M+K]+	488.97674	189.7
[M+H-H2O]+	433.01084	180.6
[M+HCOO]-	495.01178	195.3
[M+CH3COO]-	509.02743	227.8
[M+Na-2H]-	470.98825	184.3
[M]+	450.01303	195.0
[M]-	450.01413	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.02086

186.0

[M+Na]+

473.00280

189.9

[M-H]-

449.00630

188.4

[M+NH4]+

468.04740

194.0

[M+K]+

488.97674

189.7

[M+H-H2O]+

433.01084

180.6

[M+HCOO]-

495.01178

195.3

[M+CH3COO]-

509.02743

227.8

[M+Na-2H]-

470.98825

184.3

[M]+

450.01303

195.0

[M]-

450.01413

195.0

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

Nsc641996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe