CID 9570470

Brn 2129638

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]+ 278.03606 163.7
[M+Na]+ 300.01800 171.1
[M-H]- 276.02150 167.2
[M+NH4]+ 295.06260 180.0
[M+K]+ 315.99194 170.7
[M+H-H2O]+ 260.02604 151.6
[M+HCOO]- 322.02698 175.8
[M+CH3COO]- 336.04263 213.1
[M+Na-2H]- 298.00345 162.9
[M]+ 277.02823 165.6
[M]- 277.02933 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.