CID 2427383

3-[methyl(4-methylphenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C15H15NO4S/c1-11-6-8-13(9-7-11)16(2)21(19,20)14-5-3-4-12(10-14)15(17)18/h3-10H,1-2H3,(H,17,18)
InChIKey
MRWUMIFMAAZEJD-UHFFFAOYSA-N
Compound name
3-[methyl-(4-methylphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.079446 166.5
[M+Na]+ 328.061388 173.7
[M-H]- 304.064894 173.7
[M+NH4]+ 323.105993 181.2
[M+K]+ 344.035328 170.7
[M+H-H2O]+ 288.069430 159.1
[M+HCOO]- 350.070371 184.1
[M+CH3COO]- 364.086021 204.0
[M+Na-2H]- 326.046836 169.3
[M]+ 305.07162142 170.1
[M]- 305.07271858 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.