CID 286365

65148-06-3

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H17NO4S/c1-13-7-9-15(10-8-13)22(20,21)17(12-11-16(18)19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)
InChIKey
SQAMMNMSZORLLO-UHFFFAOYSA-N
Compound name
3-(N-(4-methylphenyl)sulfonylanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

11
Patents

319.08783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 171.6
[M+Na]+ 342.07705 177.5
[M-H]- 318.08055 178.1
[M+NH4]+ 337.12165 185.4
[M+K]+ 358.05099 174.1
[M+H-H2O]+ 302.08509 163.7
[M+HCOO]- 364.08603 188.8
[M+CH3COO]- 378.10168 205.7
[M+Na-2H]- 340.06250 174.4
[M]+ 319.08728 175.0
[M]- 319.08838 175.0
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

No patent data available for this compound.