CID 560811

5-phenyl-4h-1,2,4-triazole-3-carbaldehyde

Structural Information

Molecular Formula
C9H7N3O
SMILES
C1=CC=C(C=C1)C2=NNC(=N2)C=O
InChI
InChI=1S/C9H7N3O/c13-6-8-10-9(12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
InChIKey
KGONHESTSCTJLO-UHFFFAOYSA-N
Compound name
3-phenyl-1H-1,2,4-triazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

173.05891 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.066186 134.4
[M+Na]+ 196.048128 144.0
[M-H]- 172.051634 136.2
[M+NH4]+ 191.092733 151.5
[M+K]+ 212.022068 140.0
[M+H-H2O]+ 156.056170 126.0
[M+HCOO]- 218.057111 156.2
[M+CH3COO]- 232.072761 147.4
[M+Na-2H]- 194.033576 141.3
[M]+ 173.05836142 133.3
[M]- 173.05945858 133.3
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