CID 3058931

L-n-(dithiocarboxy)glutamic acid trisodium salt

Structural Information

Molecular Formula
C6H9NO4S2
SMILES
C(CC(=O)O)[C@@H](C(=O)O)NC(=S)S
InChI
InChI=1S/C6H9NO4S2/c8-4(9)2-1-3(5(10)11)7-6(12)13/h3H,1-2H2,(H,8,9)(H,10,11)(H2,7,12,13)/t3-/m0/s1
InChIKey
SAOZKHJCFQSMFB-VKHMYHEASA-N
Compound name
(2S)-2-(dithiocarboxyamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

222.9973 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.00458 145.7
[M+Na]+ 245.98652 149.6
[M-H]- 221.99002 142.3
[M+NH4]+ 241.03112 161.7
[M+K]+ 261.96046 146.3
[M+H-H2O]+ 205.99456 139.9
[M+HCOO]- 267.99550 152.8
[M+CH3COO]- 282.01115 183.9
[M+Na-2H]- 243.97197 142.7
[M]+ 222.99675 145.8
[M]- 222.99785 145.8
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

patents stripe