CID 258011

16879-68-8

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

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

InChI

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

InChIKey

WPQPCXKPUOSINE-UHFFFAOYSA-N

Compound name

4-[methyl-(4-methylphenyl)sulfonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 305.07217 Da
Monoisotopic Mass: 2.5
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]+	306.07945	166.8
[M+Na]+	328.06139	178.4
[M+NH4]+	323.10599	173.4
[M+K]+	344.03533	172.0
[M-H]-	304.06489	169.5
[M+Na-2H]-	326.04684	174.1
[M]+	305.07162	169.6
[M]-	305.07272	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe