CID 4393961

Di(1h-1,2,4-triazol-1-yl)methanone

Structural Information

Molecular Formula
C5H4N6O
SMILES
C1=NN(C=N1)C(=O)N2C=NC=N2
InChI
InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H
InChIKey
YHNUDLCUIKMNSN-UHFFFAOYSA-N
Compound name
bis(1,2,4-triazol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2211
Patents

164.04466 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05194 129.4
[M+Na]+ 187.03388 140.8
[M-H]- 163.03738 129.6
[M+NH4]+ 182.07848 145.1
[M+K]+ 203.00782 139.3
[M+H-H2O]+ 147.04192 119.2
[M+HCOO]- 209.04286 150.9
[M+CH3COO]- 223.05851 142.7
[M+Na-2H]- 185.01933 136.0
[M]+ 164.04411 131.3
[M]- 164.04521 131.3
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