CID 364748

Nsc631456

Structural Information

Molecular Formula

C₁₃H₁₁NO₄S

SMILES

C1=CC=C(C(=C1)C=NC2=CC=C(C=C2)S(=O)(=O)O)O

InChI

InChI=1S/C13H11NO4S/c15-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)19(16,17)18/h1-9,15H,(H,16,17,18)

InChIKey

JJFOVJWBNLVIBD-UHFFFAOYSA-N

Compound name

4-[(2-hydroxyphenyl)methylideneamino]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 277.0409 Da
Monoisotopic Mass: 1.8
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]+	278.048176	158.7
[M+Na]+	300.030118	167.2
[M-H]-	276.033624	164.8
[M+NH4]+	295.074723	174.2
[M+K]+	316.004058	162.4
[M+H-H2O]+	260.038160	151.8
[M+HCOO]-	322.039101	177.6
[M+CH3COO]-	336.054751	193.2
[M+Na-2H]-	298.015566	164.1
[M]+	277.04035142	160.8
[M]-	277.04144858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe