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]+ 362.14205 183.2
[M+Na]+ 384.12399 190.4
[M-H]- 360.12749 189.1
[M+NH4]+ 379.16859 195.6
[M+K]+ 400.09793 186.0
[M+H-H2O]+ 344.13203 176.2
[M+HCOO]- 406.13297 197.3
[M+CH3COO]- 420.14862 215.1
[M+Na-2H]- 382.10944 184.7
[M]+ 361.13422 187.1
[M]- 361.13532 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.