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

2
Patents

319.08783 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 170.6
[M+Na]+ 342.07705 178.8
[M-H]- 318.08055 176.7
[M+NH4]+ 337.12165 184.6
[M+K]+ 358.05099 174.3
[M+H-H2O]+ 302.08509 163.5
[M+HCOO]- 364.08603 187.2
[M+CH3COO]- 378.10168 206.3
[M+Na-2H]- 340.06250 172.2
[M]+ 319.08728 174.0
[M]- 319.08838 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