CID 1305694

2-(5-tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid

Structural Information

Molecular Formula
C19H23NO4S
SMILES
CC1=CC(=CC(=C1C)S(=O)(=O)NC2=CC=CC=C2C(=O)O)C(C)(C)C
InChI
InChI=1S/C19H23NO4S/c1-12-10-14(19(3,4)5)11-17(13(12)2)25(23,24)20-16-9-7-6-8-15(16)18(21)22/h6-11,20H,1-5H3,(H,21,22)
InChIKey
DGXMXEJIEWJHSK-UHFFFAOYSA-N
Compound name
2-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.13477 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.142046 183.2
[M+Na]+ 384.123988 190.4
[M-H]- 360.127494 189.1
[M+NH4]+ 379.168593 195.6
[M+K]+ 400.097928 186.0
[M+H-H2O]+ 344.132030 176.2
[M+HCOO]- 406.132971 197.3
[M+CH3COO]- 420.148621 215.1
[M+Na-2H]- 382.109436 184.7
[M]+ 361.13422142 187.1
[M]- 361.13531858 187.1
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.