CID 123742

100845-83-8

Structural Information

Molecular Formula
C13H17NO3S
SMILES
C1=CC=C(C=C1)CC(CS)C(=O)NCCC(=O)O
InChI
InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)
InChIKey
ZCTDTVUDURCGFX-UHFFFAOYSA-N
Compound name
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

462
Patents

267.09293 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.100206 161.9
[M+Na]+ 290.082148 165.7
[M-H]- 266.085654 163.3
[M+NH4]+ 285.126753 177.2
[M+K]+ 306.056088 162.6
[M+H-H2O]+ 250.090190 154.9
[M+HCOO]- 312.091131 177.1
[M+CH3COO]- 326.106781 195.7
[M+Na-2H]- 288.067596 161.4
[M]+ 267.09238142 163.5
[M]- 267.09347858 163.5
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