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

40
Patents

267.09293 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10021 161.9
[M+Na]+ 290.08215 165.7
[M-H]- 266.08565 163.3
[M+NH4]+ 285.12675 177.2
[M+K]+ 306.05609 162.6
[M+H-H2O]+ 250.09019 154.9
[M+HCOO]- 312.09113 177.1
[M+CH3COO]- 326.10678 195.7
[M+Na-2H]- 288.06760 161.4
[M]+ 267.09238 163.5
[M]- 267.09348 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