CID 300108

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

Structural Information

Molecular Formula
C9H7N3O
SMILES
C1=CC=C(C=C1)C2=NNN=C2C=O
InChI
InChI=1S/C9H7N3O/c13-6-8-9(11-12-10-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
InChIKey
LLGIAYKTCWJZHF-UHFFFAOYSA-N
Compound name
5-phenyl-2H-triazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
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 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

literature stripe

Patent stripe

patents stripe