CID 3001994

Chembl66743

Structural Information

Molecular Formula
C10H11N3S2
SMILES
CC1CCS/C(=C(/C#N)\N2C=CN=C2)/S1
InChI
InChI=1S/C10H11N3S2/c1-8-2-5-14-10(15-8)9(6-11)13-4-3-12-7-13/h3-4,7-8H,2,5H2,1H3/b10-9+
InChIKey
RJKPAINUDPXHCO-MDZDMXLPSA-N
Compound name
(2E)-2-imidazol-1-yl-2-(4-methyl-1,3-dithian-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.03944 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.04672 155.8
[M+Na]+ 260.02866 165.7
[M-H]- 236.03216 159.4
[M+NH4]+ 255.07326 171.8
[M+K]+ 276.00260 161.2
[M+H-H2O]+ 220.03670 142.5
[M+HCOO]- 282.03764 161.7
[M+CH3COO]- 296.05329 165.5
[M+Na-2H]- 258.01411 153.6
[M]+ 237.03889 149.1
[M]- 237.03999 149.1
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.