CID 2776488

27996-86-7

Structural Information

Molecular Formula
C9H7N3O
SMILES
C1=CC(=CC=C1C=O)N2C=NC=N2
InChI
InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
InChIKey
TVEJNWMWDIXPAX-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

411
Patents

173.05891 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.066186 133.7
[M+Na]+ 196.048128 143.7
[M-H]- 172.051634 136.9
[M+NH4]+ 191.092733 151.5
[M+K]+ 212.022068 140.7
[M+H-H2O]+ 156.056170 125.0
[M+HCOO]- 218.057111 157.0
[M+CH3COO]- 232.072761 147.4
[M+Na-2H]- 194.033576 141.1
[M]+ 173.05836142 134.4
[M]- 173.05945858 134.4
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