CID 67074

119-77-7

Structural Information

Molecular Formula

C₁₇H₁₄N₂O₅S

SMILES

C1=CC(=CC=C1C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O)N

InChI

InChI=1S/C17H14N2O5S/c18-12-3-1-10(2-4-12)17(21)19-13-5-6-15-11(7-13)8-14(9-16(15)20)25(22,23)24/h1-9,20H,18H2,(H,19,21)(H,22,23,24)

InChIKey

BRIUJVAXLMLKPY-UHFFFAOYSA-N

Compound name

7-[(4-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 139
Patents: 358.06235 Da
Monoisotopic Mass: 1.7
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]+	359.06963	177.4
[M+Na]+	381.05157	184.8
[M-H]-	357.05507	182.2
[M+NH4]+	376.09617	189.1
[M+K]+	397.02551	179.6
[M+H-H2O]+	341.05961	170.1
[M+HCOO]-	403.06055	192.5
[M+CH3COO]-	417.07620	211.8
[M+Na-2H]-	379.03702	182.0
[M]+	358.06180	178.0
[M]-	358.06290	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe