CID 3072150

Brn 5451655

Structural Information

Molecular Formula
C21H18N4O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CN=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C21H18N4O/c1-16-9-11-18(12-10-16)25-20(15-26-19-7-3-2-4-8-19)23-24-21(25)17-6-5-13-22-14-17/h2-14H,15H2,1H3
InChIKey
LKMDBKDTZIUSMX-UHFFFAOYSA-N
Compound name
3-[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 182.4
[M+Na]+ 365.13729 190.9
[M-H]- 341.14079 190.0
[M+NH4]+ 360.18189 191.1
[M+K]+ 381.11123 183.6
[M+H-H2O]+ 325.14533 169.3
[M+HCOO]- 387.14627 202.1
[M+CH3COO]- 401.16192 192.2
[M+Na-2H]- 363.12274 186.1
[M]+ 342.14752 183.4
[M]- 342.14862 183.4
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.