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 158.7
[M+Na]+ 266.05698 165.3
[M-H]- 242.06048 162.0
[M+NH4]+ 261.10158 175.3
[M+K]+ 282.03092 166.8
[M+H-H2O]+ 226.06502 145.3
[M+HCOO]- 288.06596 174.6
[M+CH3COO]- 302.08161 209.9
[M+Na-2H]- 264.04243 158.1
[M]+ 243.06721 158.9
[M]- 243.06831 158.9
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.