CID 2411176

730249-87-3

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)C)C
InChI
InChI=1S/C17H19NO4S/c1-10-9-11(2)13(4)16(12(10)3)23(21,22)18-15-7-5-14(6-8-15)17(19)20/h5-9,18H,1-4H3,(H,19,20)
InChIKey
GXRBZEBVKOIXDU-UHFFFAOYSA-N
Compound name
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 174.4
[M+Na]+ 356.09272 183.0
[M-H]- 332.09622 180.7
[M+NH4]+ 351.13732 188.1
[M+K]+ 372.06666 178.3
[M+H-H2O]+ 316.10076 167.3
[M+HCOO]- 378.10170 190.6
[M+CH3COO]- 392.11735 210.6
[M+Na-2H]- 354.07817 174.9
[M]+ 333.10295 178.6
[M]- 333.10405 178.6
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.