CID 12216908

3-methyl-4-phenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C9H9N3
SMILES
CC1=NN=CN1C2=CC=CC=C2
InChI
InChI=1S/C9H9N3/c1-8-11-10-7-12(8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
WTXYXLMSIWWFAO-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

159.07965 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.08693 132.5
[M+Na]+ 182.06887 147.1
[M+NH4]+ 177.11347 141.1
[M+K]+ 198.04281 141.8
[M-H]- 158.07237 135.2
[M+Na-2H]- 180.05432 142.0
[M]+ 159.07910 135.3
[M]- 159.08020 135.3
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