CID 21982139

98414-56-3

Structural Information

Molecular Formula
C7H8N6O
SMILES
C1=NN(C=N1)CC(=O)CN2C=NC=N2
InChI
InChI=1S/C7H8N6O/c14-7(1-12-5-8-3-10-12)2-13-6-9-4-11-13/h3-6H,1-2H2
InChIKey
KQQIIJSWEPRYPF-UHFFFAOYSA-N
Compound name
1,3-bis(1,2,4-triazol-1-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

192.07596 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.083236 137.4
[M+Na]+ 215.065178 147.7
[M-H]- 191.068684 137.2
[M+NH4]+ 210.109783 151.7
[M+K]+ 231.039118 145.7
[M+H-H2O]+ 175.073220 126.7
[M+HCOO]- 237.074161 158.2
[M+CH3COO]- 251.089811 149.8
[M+Na-2H]- 213.050626 143.0
[M]+ 192.07541142 140.0
[M]- 192.07650858 140.0
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