CID 2330620

3-[(3-chlorophenyl)sulfamoyl]-4-methylbenzoic acid

Structural Information

Molecular Formula
C14H12ClNO4S
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C14H12ClNO4S/c1-9-5-6-10(14(17)18)7-13(9)21(19,20)16-12-4-2-3-11(15)8-12/h2-8,16H,1H3,(H,17,18)
InChIKey
GDSRKKAEEKYVAQ-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)sulfamoyl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.01755 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.02483 167.7
[M+Na]+ 348.00677 176.8
[M-H]- 324.01027 174.0
[M+NH4]+ 343.05137 182.3
[M+K]+ 363.98071 171.0
[M+H-H2O]+ 308.01481 161.9
[M+HCOO]- 370.01575 180.7
[M+CH3COO]- 384.03140 202.7
[M+Na-2H]- 345.99222 170.7
[M]+ 325.01700 172.3
[M]- 325.01810 172.3
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.