CID 2212515

3-[(4-butylphenyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CCCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C17H19NO4S/c1-2-3-5-13-8-10-15(11-9-13)18-23(21,22)16-7-4-6-14(12-16)17(19)20/h4,6-12,18H,2-3,5H2,1H3,(H,19,20)
InChIKey
VCKYVPWUFMIGPP-UHFFFAOYSA-N
Compound name
3-[(4-butylphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

333.1035 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 175.8
[M+Na]+ 356.09272 182.0
[M-H]- 332.09622 181.0
[M+NH4]+ 351.13732 188.7
[M+K]+ 372.06666 177.0
[M+H-H2O]+ 316.10076 168.1
[M+HCOO]- 378.10170 192.2
[M+CH3COO]- 392.11735 206.7
[M+Na-2H]- 354.07817 178.2
[M]+ 333.10295 178.7
[M]- 333.10405 178.7
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