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

13
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

literature stripe

Patent stripe

patents stripe