CID 3001997

Chembl66813

Structural Information

Molecular Formula
C9H7N3S2
SMILES
CC1=CS/C(=C(/C#N)\N2C=CN=C2)/S1
InChI
InChI=1S/C9H7N3S2/c1-7-5-13-9(14-7)8(4-10)12-3-2-11-6-12/h2-3,5-6H,1H3/b9-8+
InChIKey
IVFRBJUQGSKMIC-CMDGGOBGSA-N
Compound name
(2E)-2-imidazol-1-yl-2-(4-methyl-1,3-dithiol-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.00813 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.01541 154.9
[M+Na]+ 243.99735 167.3
[M-H]- 220.00085 159.6
[M+NH4]+ 239.04195 173.4
[M+K]+ 259.97129 163.4
[M+H-H2O]+ 204.00539 141.9
[M+HCOO]- 266.00633 164.3
[M+CH3COO]- 280.02198 166.1
[M+Na-2H]- 241.98280 151.9
[M]+ 221.00758 151.3
[M]- 221.00868 151.3
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.