CID 9570470

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

Structural Information

Molecular Formula
C9H12ClN3O3S
SMILES
C/C(=N\OC(=O)N(C)C(=O)CCl)/SCCC#N
InChI
InChI=1S/C9H12ClN3O3S/c1-7(17-5-3-4-11)12-16-9(15)13(2)8(14)6-10/h3,5-6H2,1-2H3/b12-7+
InChIKey
QNCDGWLSWMBFHJ-KPKJPENVSA-N
Compound name
2-cyanoethyl (1E)-N-[(2-chloroacetyl)-methylcarbamoyl]oxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.02878 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.036056 163.7
[M+Na]+ 300.017998 171.1
[M-H]- 276.021504 167.2
[M+NH4]+ 295.062603 180.0
[M+K]+ 315.991938 170.7
[M+H-H2O]+ 260.026040 151.6
[M+HCOO]- 322.026981 175.8
[M+CH3COO]- 336.042631 213.1
[M+Na-2H]- 298.003446 162.9
[M]+ 277.02823142 165.6
[M]- 277.02932858 165.6
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.