CID 773537

440350-92-5

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)
InChIKey
DJHQDSIEHWQOEJ-UHFFFAOYSA-N
Compound name
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

347.11914 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 181.1
[M+Na]+ 370.10836 191.5
[M+NH4]+ 365.15296 186.7
[M+K]+ 386.08230 185.2
[M-H]- 346.11186 182.8
[M+Na-2H]- 368.09381 187.3
[M]+ 347.11859 183.5
[M]- 347.11969 183.5
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

patents stripe