CID 3072159

141079-05-2

Structural Information

Molecular Formula
C22H20N4O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CC=NC=C3)COC4=CC=C(C=C4)C
InChI
InChI=1S/C22H20N4O/c1-16-3-7-19(8-4-16)26-21(15-27-20-9-5-17(2)6-10-20)24-25-22(26)18-11-13-23-14-12-18/h3-14H,15H2,1-2H3
InChIKey
XJSCRALNUGHQKA-UHFFFAOYSA-N
Compound name
4-[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1637 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.170976 187.6
[M+Na]+ 379.152918 196.6
[M-H]- 355.156424 195.5
[M+NH4]+ 374.197523 196.0
[M+K]+ 395.126858 189.1
[M+H-H2O]+ 339.160960 174.6
[M+HCOO]- 401.161901 206.9
[M+CH3COO]- 415.177551 197.3
[M+Na-2H]- 377.138366 190.0
[M]+ 356.16315142 189.4
[M]- 356.16424858 189.4
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.