CID 776645

116834-64-1

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₄S

SMILES

C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O)N=CC=C2

InChI

InChI=1S/C16H12N2O4S/c19-16(20)12-6-8-13(9-7-12)18-23(21,22)14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H,(H,19,20)

InChIKey

NBQVTLMGAPBCJA-UHFFFAOYSA-N

Compound name

4-(quinolin-8-ylsulfonylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 109
Patents: 328.0518 Da
Monoisotopic Mass: 1.3
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]+	329.05908	170.9
[M+Na]+	351.04102	178.9
[M-H]-	327.04452	176.0
[M+NH4]+	346.08562	183.4
[M+K]+	367.01496	173.6
[M+H-H2O]+	311.04906	162.9
[M+HCOO]-	373.05000	186.2
[M+CH3COO]-	387.06565	204.4
[M+Na-2H]-	349.02647	177.7
[M]+	328.05125	172.9
[M]-	328.05235	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe