CID 3072151

Brn 5451656

Structural Information

Molecular Formula
C21H18N4O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CC=NC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C21H18N4O/c1-16-7-9-18(10-8-16)25-20(15-26-19-5-3-2-4-6-19)23-24-21(25)17-11-13-22-14-12-17/h2-14H,15H2,1H3
InChIKey
MAQKZACFIFXJSU-UHFFFAOYSA-N
Compound name
4-[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.14807 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15535 183.0
[M+Na]+ 365.13729 201.0
[M+NH4]+ 360.18189 190.5
[M+K]+ 381.11123 193.3
[M-H]- 341.14079 189.8
[M+Na-2H]- 363.12274 196.0
[M]+ 342.14752 187.7
[M]- 342.14862 187.7
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

No patent data available for this compound.