CID 3033100

L-n-(dithiocarboxy)-3-phenylalanine disodium salt

Structural Information

Molecular Formula
C10H11NO2S2
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=S)S
InChI
InChI=1S/C10H11NO2S2/c12-9(13)8(11-10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1
InChIKey
KFLPDZOBPYUZPS-QMMMGPOBSA-N
Compound name
(2S)-2-(dithiocarboxyamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.02312 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.03040 150.5
[M+Na]+ 264.01234 155.6
[M-H]- 240.01584 151.9
[M+NH4]+ 259.05694 167.0
[M+K]+ 279.98628 150.8
[M+H-H2O]+ 224.02038 144.1
[M+HCOO]- 286.02132 160.5
[M+CH3COO]- 300.03697 189.4
[M+Na-2H]- 261.99779 149.8
[M]+ 241.02257 150.4
[M]- 241.02367 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

No patent data available for this compound.