CID 9570468

Brn 2116236

Structural Information

Molecular Formula
C8H10ClN3O3S
SMILES
C/C(=N\OC(=O)NC(=O)CCl)/SCCC#N
InChI
InChI=1S/C8H10ClN3O3S/c1-6(16-4-2-3-10)12-15-8(14)11-7(13)5-9/h2,4-5H2,1H3,(H,11,13,14)/b12-6+
InChIKey
USZRADITSYEANK-WUXMJOGZSA-N
Compound name
2-cyanoethyl (1E)-N-[(2-chloroacetyl)carbamoyloxy]ethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.01315 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.02043 159.8
[M+Na]+ 286.00237 167.3
[M-H]- 262.00587 162.1
[M+NH4]+ 281.04697 176.0
[M+K]+ 301.97631 166.0
[M+H-H2O]+ 246.01041 148.0
[M+HCOO]- 308.01135 171.7
[M+CH3COO]- 322.02700 207.4
[M+Na-2H]- 283.98782 159.9
[M]+ 263.01260 160.1
[M]- 263.01370 160.1
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.