CID 657144

3-{[(1r)-1-benzyl-2-sulfanylethyl]amino}-3-oxopropanoic acid

Structural Information

Molecular Formula
C12H15NO3S
SMILES
C1=CC=C(C=C1)C[C@H](CS)NC(=O)CC(=O)O
InChI
InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKey
REPVVNYZORKKPQ-SNVBAGLBSA-N
Compound name
3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

21
Patents

253.07727 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08455 157.4
[M+Na]+ 276.06649 161.7
[M-H]- 252.06999 159.0
[M+NH4]+ 271.11109 173.4
[M+K]+ 292.04043 158.8
[M+H-H2O]+ 236.07453 150.6
[M+HCOO]- 298.07547 173.0
[M+CH3COO]- 312.09112 192.7
[M+Na-2H]- 274.05194 157.4
[M]+ 253.07672 158.8
[M]- 253.07782 158.8
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