CID 20244796

2-amino-3-[(2-phenylethyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C11H15NO2S
SMILES
C1=CC=C(C=C1)CCSCC(C(=O)O)N
InChI
InChI=1S/C11H15NO2S/c12-10(11(13)14)8-15-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
InChIKey
RHAPIQQNFJCBPR-UHFFFAOYSA-N
Compound name
2-amino-3-(2-phenylethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

225.08235 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08963 150.5
[M+Na]+ 248.07157 155.3
[M-H]- 224.07507 151.6
[M+NH4]+ 243.11617 167.5
[M+K]+ 264.04551 151.8
[M+H-H2O]+ 208.07961 143.9
[M+HCOO]- 270.08055 166.4
[M+CH3COO]- 284.09620 187.6
[M+Na-2H]- 246.05702 150.9
[M]+ 225.08180 150.4
[M]- 225.08290 150.4
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