CID 9570469

Brn 2112116

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
C/C(=N\OC(=O)N(C)C(=O)C)/SCCC#N
InChI
InChI=1S/C9H13N3O3S/c1-7(16-6-4-5-10)11-15-9(14)12(3)8(2)13/h4,6H2,1-3H3/b11-7+
InChIKey
DCKWYQIDAYBINE-YRNVUSSQSA-N
Compound name
2-cyanoethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.06776 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07504 152.6
[M+Na]+ 266.05698 158.5
[M+NH4]+ 261.10158 154.8
[M+K]+ 282.03092 151.1
[M-H]- 242.06048 144.5
[M+Na-2H]- 264.04243 151.7
[M]+ 243.06721 150.2
[M]- 243.06831 150.2
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.