CID 107816

19542-77-9

Structural Information

Molecular Formula
C12H15NO3S
SMILES
CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKey
BJUXDERNWYKSIQ-NSHDSACASA-N
Compound name
(2R)-2-acetamido-3-benzylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

97
Patents

253.07727 Da
Monoisotopic Mass

1.3
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