CID 13521047

4-(methylsulfanyl)-2-(2-phenylacetamido)butanoic acid

Structural Information

Molecular Formula
C13H17NO3S
SMILES
CSCCC(C(=O)O)NC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKey
OZQCZEAFOVHVSC-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

267.09293 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

patents stripe