CID 9570447

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

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
C/C(=N\OC(=O)N)/SCCC#N
InChI
InChI=1S/C6H9N3O2S/c1-5(9-11-6(8)10)12-4-2-3-7/h2,4H2,1H3,(H2,8,10)/b9-5+
InChIKey
SZHCBBBXHAWRLB-WEVVVXLNSA-N
Compound name
2-cyanoethyl (1E)-N-carbamoyloxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04155 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.048826 143.1
[M+Na]+ 210.030768 150.7
[M-H]- 186.034274 145.0
[M+NH4]+ 205.075373 161.0
[M+K]+ 226.004708 151.1
[M+H-H2O]+ 170.038810 130.5
[M+HCOO]- 232.039751 159.5
[M+CH3COO]- 246.055401 197.6
[M+Na-2H]- 208.016216 144.4
[M]+ 187.04100142 140.3
[M]- 187.04209858 140.3
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.