CID 789809

2-(2,4,6-trimethylbenzenesulfonamido)benzoic acid

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C16H17NO4S/c1-10-8-11(2)15(12(3)9-10)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKey
BCVASKVMDGEDKG-UHFFFAOYSA-N
Compound name
2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

319.08783 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.095106 170.6
[M+Na]+ 342.077048 178.8
[M-H]- 318.080554 176.7
[M+NH4]+ 337.121653 184.6
[M+K]+ 358.050988 174.3
[M+H-H2O]+ 302.085090 163.5
[M+HCOO]- 364.086031 187.2
[M+CH3COO]- 378.101681 206.3
[M+Na-2H]- 340.062496 172.2
[M]+ 319.08728142 174.0
[M]- 319.08837858 174.0
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