CID 9570469

Acetimidic acid, n-((acetylmethylcarbamoyl)oxy)thio-, ester with 3-mercaptopropionitrile

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]+ 244.075036 158.7
[M+Na]+ 266.056978 165.3
[M-H]- 242.060484 162.0
[M+NH4]+ 261.101583 175.3
[M+K]+ 282.030918 166.8
[M+H-H2O]+ 226.065020 145.3
[M+HCOO]- 288.065961 174.6
[M+CH3COO]- 302.081611 209.9
[M+Na-2H]- 264.042426 158.1
[M]+ 243.06721142 158.9
[M]- 243.06830858 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.