CID 112995

Acetic acid, 2-[[(2-amino-2-oxoethyl)thio]thioxomethoxy]-

Structural Information

Molecular Formula
C5H7NO4S2
SMILES
C(C(=O)O)OC(=S)SCC(=O)N
InChI
InChI=1S/C5H7NO4S2/c6-3(7)2-12-5(11)10-1-4(8)9/h1-2H2,(H2,6,7)(H,8,9)
InChIKey
UWTPJCHLEQJWIJ-UHFFFAOYSA-N
Compound name
2-(2-amino-2-oxoethyl)sulfanylcarbothioyloxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.98164 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.98892 141.7
[M+Na]+ 231.97086 147.0
[M-H]- 207.97436 139.5
[M+NH4]+ 227.01546 158.9
[M+K]+ 247.94480 143.8
[M+H-H2O]+ 191.97890 135.8
[M+HCOO]- 253.97984 151.2
[M+CH3COO]- 267.99549 181.2
[M+Na-2H]- 229.95631 139.5
[M]+ 208.98109 142.9
[M]- 208.98219 142.9
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

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