CID 473745

Chembl66507

Structural Information

Molecular Formula
C9H9N3S2
SMILES
C1CSC(=C(C#N)N2C=CN=C2)SC1
InChI
InChI=1S/C9H9N3S2/c10-6-8(12-3-2-11-7-12)9-13-4-1-5-14-9/h2-3,7H,1,4-5H2
InChIKey
HXBOMVDWRMMAPY-UHFFFAOYSA-N
Compound name
2-(1,3-dithian-2-ylidene)-2-imidazol-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.02379 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03107 152.2
[M+Na]+ 246.01301 161.9
[M-H]- 222.01651 155.6
[M+NH4]+ 241.05761 168.5
[M+K]+ 261.98695 157.5
[M+H-H2O]+ 206.02105 138.8
[M+HCOO]- 268.02199 158.4
[M+CH3COO]- 282.03764 162.0
[M+Na-2H]- 243.99846 150.9
[M]+ 223.02324 144.9
[M]- 223.02434 144.9
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.