CID 852335

690646-18-5

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)O)C)C
InChI
InChI=1S/C18H21NO4S/c1-11-9-12(2)14(4)17(13(11)3)24(22,23)19-10-15-5-7-16(8-6-15)18(20)21/h5-9,19H,10H2,1-4H3,(H,20,21)
InChIKey
PQPFGHOAPLHTAE-UHFFFAOYSA-N
Compound name
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

347.11914 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 178.8
[M+Na]+ 370.10836 186.9
[M-H]- 346.11186 184.9
[M+NH4]+ 365.15296 192.0
[M+K]+ 386.08230 182.1
[M+H-H2O]+ 330.11640 171.5
[M+HCOO]- 392.11734 194.7
[M+CH3COO]- 406.13299 213.6
[M+Na-2H]- 368.09381 178.8
[M]+ 347.11859 183.3
[M]- 347.11969 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.