CID 362839

38957-44-7

Structural Information

Molecular Formula

C₁₄H₁₃NO₅S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H13NO5S/c1-20-10-6-8-11(9-7-10)21(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)

InChIKey

AIUKHSIQGFTDMT-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 307.05145 Da
Monoisotopic Mass: 2.3
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]+	308.05873	165.7
[M+Na]+	330.04067	172.9
[M-H]-	306.04417	171.5
[M+NH4]+	325.08527	179.5
[M+K]+	346.01461	169.3
[M+H-H2O]+	290.04871	158.3
[M+HCOO]-	352.04965	183.3
[M+CH3COO]-	366.06530	200.0
[M+Na-2H]-	328.02612	169.8
[M]+	307.05090	169.0
[M]-	307.05200	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe