CID 80264

6160-65-2

Structural Information

Molecular Formula
C7H6N4S
SMILES
C1=CN(C=N1)C(=S)N2C=CN=C2
InChI
InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
InChIKey
RAFNCPHFRHZCPS-UHFFFAOYSA-N
Compound name
di(imidazol-1-yl)methanethione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

13774
Patents

178.03131 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03859 134.5
[M+Na]+ 201.02053 146.6
[M-H]- 177.02403 137.8
[M+NH4]+ 196.06513 153.8
[M+K]+ 216.99447 144.0
[M+H-H2O]+ 161.02857 126.7
[M+HCOO]- 223.02951 153.5
[M+CH3COO]- 237.04516 148.6
[M+Na-2H]- 199.00598 136.7
[M]+ 178.03076 137.4
[M]- 178.03186 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe