CID 1548134

101585-37-9

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CC1=CC=C(C=C1)N(CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)18(12-11-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKey
CTLWAQRJLXJDLC-UHFFFAOYSA-N
Compound name
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

333.1035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 175.5
[M+Na]+ 356.09272 181.7
[M-H]- 332.09622 182.2
[M+NH4]+ 351.13732 189.0
[M+K]+ 372.06666 178.3
[M+H-H2O]+ 316.10076 167.6
[M+HCOO]- 378.10170 192.4
[M+CH3COO]- 392.11735 210.0
[M+Na-2H]- 354.07817 177.2
[M]+ 333.10295 179.7
[M]- 333.10405 179.7
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.