CID 68702

1-methyl-3-(3-pyridyl)-5-(2-hydroxymethylphenyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C15H14N4O
SMILES
CN1C(=NC(=N1)C2=CN=CC=C2)C3=CC=CC=C3CO
InChI
InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3
InChIKey
UDBQGHIODMCIFZ-UHFFFAOYSA-N
Compound name
[2-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

38
Patents

266.11676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.124036 161.5
[M+Na]+ 289.105978 171.3
[M-H]- 265.109484 165.4
[M+NH4]+ 284.150583 173.5
[M+K]+ 305.079918 165.2
[M+H-H2O]+ 249.114020 150.8
[M+HCOO]- 311.114961 180.9
[M+CH3COO]- 325.130611 172.7
[M+Na-2H]- 287.091426 165.9
[M]+ 266.11621142 161.8
[M]- 266.11730858 161.8
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