CID 2049578

887202-40-6

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

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

InChI

InChI=1S/C15H15NO4S/c1-16(11-12-5-3-2-4-6-12)21(19,20)14-9-7-13(8-10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)

InChIKey

OSFGNTLIOUHOKN-UHFFFAOYSA-N

Compound name

4-[benzyl(methyl)sulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1166
Patents: 305.07217 Da
Monoisotopic Mass: 2.1
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	167.1
[M+Na]+	328.06139	173.5
[M-H]-	304.06489	173.9
[M+NH4]+	323.10599	181.5
[M+K]+	344.03533	170.3
[M+H-H2O]+	288.06943	159.5
[M+HCOO]-	350.07037	184.7
[M+CH3COO]-	364.08602	202.8
[M+Na-2H]-	326.04684	170.5
[M]+	305.07162	170.2
[M]-	305.07272	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe