CID 2333501

377769-51-2

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CCCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)C)C(=O)O
InChI
InChI=1S/C18H21NO4S/c1-3-4-5-14-7-9-15(10-8-14)19-24(22,23)16-11-6-13(2)17(12-16)18(20)21/h6-12,19H,3-5H2,1-2H3,(H,20,21)
InChIKey
OTSNMUDJXINAKM-UHFFFAOYSA-N
Compound name
5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

347.11914 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 180.8
[M+Na]+ 370.10836 192.0
[M+NH4]+ 365.15296 186.7
[M+K]+ 386.08230 184.5
[M-H]- 346.11186 183.1
[M+Na-2H]- 368.09381 186.8
[M]+ 347.11859 183.4
[M]- 347.11969 183.4
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

patents stripe