CID 3087573

Benzoic acid, 2-((1,3-dioxo-3-(2-(phenylsulfonyl)hydrazino)propyl)amino)-

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₆S

SMILES

C1=CC=C(C=C1)S(=O)(=O)NNC(=O)CC(=O)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C16H15N3O6S/c20-14(17-13-9-5-4-8-12(13)16(22)23)10-15(21)18-19-26(24,25)11-6-2-1-3-7-11/h1-9,19H,10H2,(H,17,20)(H,18,21)(H,22,23)

InChIKey

ZTPIBCZZJWWIFC-UHFFFAOYSA-N

Compound name

2-[[3-[2-(benzenesulfonyl)hydrazinyl]-3-oxopropanoyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.06815 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

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]+	378.075426	181.6
[M+Na]+	400.057368	184.6
[M-H]-	376.060874	186.2
[M+NH4]+	395.101973	190.9
[M+K]+	416.031308	181.5
[M+H-H2O]+	360.065410	172.9
[M+HCOO]-	422.066351	198.8
[M+CH3COO]-	436.082001	216.9
[M+Na-2H]-	398.042816	185.1
[M]+	377.06760142	182.1
[M]-	377.06869858	182.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.