CID 7019043

S-benzyl-l-cysteinylglycine

Structural Information

Molecular Formula
C12H16N2O3S
SMILES
C1=CC=C(C=C1)CSC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey
JBOHJUDJUVTRCF-JTQLQIEISA-N
Compound name
2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

268.08817 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09545 160.3
[M+Na]+ 291.07739 167.0
[M+NH4]+ 286.12199 166.0
[M+K]+ 307.05133 161.6
[M-H]- 267.08089 160.6
[M+Na-2H]- 289.06284 163.2
[M]+ 268.08762 161.2
[M]- 268.08872 161.2
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