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]+ 226.089626 150.5
[M+Na]+ 248.071568 155.3
[M-H]- 224.075074 151.6
[M+NH4]+ 243.116173 167.5
[M+K]+ 264.045508 151.8
[M+H-H2O]+ 208.079610 143.9
[M+HCOO]- 270.080551 166.4
[M+CH3COO]- 284.096201 187.6
[M+Na-2H]- 246.057016 150.9
[M]+ 225.08180142 150.4
[M]- 225.08289858 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