CID 3087574

Benzoic acid, 2-((3-(2-((4-methylphenyl)sulfonyl)hydrazino)-1,3-dioxopropyl)amino)-

Structural Information

Molecular Formula
C17H17N3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)CC(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H17N3O6S/c1-11-6-8-12(9-7-11)27(25,26)20-19-16(22)10-15(21)18-14-5-3-2-4-13(14)17(23)24/h2-9,20H,10H2,1H3,(H,18,21)(H,19,22)(H,23,24)
InChIKey
FJEYHCKPQJBNOV-UHFFFAOYSA-N
Compound name
2-[[3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0838 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09108 186.2
[M+Na]+ 414.07302 189.5
[M-H]- 390.07652 190.9
[M+NH4]+ 409.11762 195.1
[M+K]+ 430.04696 186.3
[M+H-H2O]+ 374.08106 177.4
[M+HCOO]- 436.08200 203.0
[M+CH3COO]- 450.09765 221.2
[M+Na-2H]- 412.05847 188.6
[M]+ 391.08325 187.4
[M]- 391.08435 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.