CID 3073243

N-(phenylalanine)-s-acetylcysteamine trifluoroacetate

Structural Information

Molecular Formula
C13H18N2O2S
SMILES
CC(=O)SCCNC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C13H18N2O2S/c1-10(16)18-8-7-15-13(17)12(14)9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3,(H,15,17)/t12-/m0/s1
InChIKey
FBGSSROUCHMRSW-LBPRGKRZSA-N
Compound name
S-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1089 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11618 161.9
[M+Na]+ 289.09812 169.5
[M+NH4]+ 284.14272 168.4
[M+K]+ 305.07206 162.9
[M-H]- 265.10162 163.3
[M+Na-2H]- 287.08357 165.6
[M]+ 266.10835 163.4
[M]- 266.10945 163.4
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

No patent data available for this compound.