CID 2377195

4-(5-tert-butyl-2-methylbenzenesulfonamido)benzoic acid

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC1=C(C=C(C=C1)C(C)(C)C)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C18H21NO4S/c1-12-5-8-14(18(2,3)4)11-16(12)24(22,23)19-15-9-6-13(7-10-15)17(20)21/h5-11,19H,1-4H3,(H,20,21)
InChIKey
ILODIABXYXEPMB-UHFFFAOYSA-N
Compound name
4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11914 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 179.5
[M+Na]+ 370.10836 186.4
[M-H]- 346.11186 185.2
[M+NH4]+ 365.15296 192.3
[M+K]+ 386.08230 182.1
[M+H-H2O]+ 330.11640 172.5
[M+HCOO]- 392.11734 194.0
[M+CH3COO]- 406.13299 210.8
[M+Na-2H]- 368.09381 182.0
[M]+ 347.11859 182.6
[M]- 347.11969 182.6
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.