CID 560811

S-triazole-3-carboxaldehyde, 5-phenyl-

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

15
Patents

173.05891 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.06619 135.8
[M+Na]+ 196.04813 149.4
[M+NH4]+ 191.09273 143.2
[M+K]+ 212.02207 144.8
[M-H]- 172.05163 137.2
[M+Na-2H]- 194.03358 144.1
[M]+ 173.05836 137.9
[M]- 173.05946 137.9
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