CID 116062750

5-(1h-1,2,4-triazol-1-yl)pyridine-3-carbaldehyde

Structural Information

Molecular Formula
C8H6N4O
SMILES
C1=C(C=NC=C1N2C=NC=N2)C=O
InChI
InChI=1S/C8H6N4O/c13-4-7-1-8(3-9-2-7)12-6-10-5-11-12/h1-6H
InChIKey
DVVWWMGMHZMKLG-UHFFFAOYSA-N
Compound name
5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

174.05415 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06143 134.0
[M+Na]+ 197.04337 144.4
[M-H]- 173.04687 135.8
[M+NH4]+ 192.08797 150.3
[M+K]+ 213.01731 141.4
[M+H-H2O]+ 157.05141 124.5
[M+HCOO]- 219.05235 156.1
[M+CH3COO]- 233.06800 147.3
[M+Na-2H]- 195.02882 141.7
[M]+ 174.05360 134.8
[M]- 174.05470 134.8
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

patents stripe