CID 130473

Dicarboxymethyldithiocarbamate

Structural Information

Molecular Formula
C5H7NO4S2
SMILES
C(C(=O)O)N(CC(=O)O)C(=S)S
InChI
InChI=1S/C5H7NO4S2/c7-3(8)1-6(5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
BJAQMRLLCFTCEB-UHFFFAOYSA-N
Compound name
2-[carboxymethyl(dithiocarboxy)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

208.98164 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.98892 141.4
[M+Na]+ 231.97086 146.2
[M-H]- 207.97436 139.7
[M+NH4]+ 227.01546 158.7
[M+K]+ 247.94480 144.0
[M+H-H2O]+ 191.97890 135.6
[M+HCOO]- 253.97984 150.3
[M+CH3COO]- 267.99549 183.4
[M+Na-2H]- 229.95631 139.2
[M]+ 208.98109 143.0
[M]- 208.98219 143.0
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