CID 4276743

727704-68-9

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C15H15NO4S/c1-10-6-7-11(2)14(8-10)21(19,20)16-13-5-3-4-12(9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)

InChIKey

GFOVIYGXYVCJAZ-UHFFFAOYSA-N

Compound name

3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 305.07217 Da
Monoisotopic Mass: 2.7
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]+	306.079446	166.7
[M+Na]+	328.061388	174.6
[M-H]-	304.064894	172.7
[M+NH4]+	323.105993	181.0
[M+K]+	344.035328	170.1
[M+H-H2O]+	288.069430	159.6
[M+HCOO]-	350.070371	183.7
[M+CH3COO]-	364.086021	202.0
[M+Na-2H]-	326.046836	169.4
[M]+	305.07162142	169.3
[M]-	305.07271858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe