CID 3072152

Pyrimidine, 2-(4-(4-methylphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl)-

Structural Information

Molecular Formula
C20H17N5O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=NC=CC=N3)COC4=CC=CC=C4
InChI
InChI=1S/C20H17N5O/c1-15-8-10-16(11-9-15)25-18(14-26-17-6-3-2-4-7-17)23-24-20(25)19-21-12-5-13-22-19/h2-13H,14H2,1H3
InChIKey
WUYZXBIGZKONBN-UHFFFAOYSA-N
Compound name
2-[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1433 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.150576 182.4
[M+Na]+ 366.132518 191.3
[M-H]- 342.136024 188.8
[M+NH4]+ 361.177123 189.6
[M+K]+ 382.106458 183.7
[M+H-H2O]+ 326.140560 168.7
[M+HCOO]- 388.141501 200.8
[M+CH3COO]- 402.157151 191.8
[M+Na-2H]- 364.117966 186.5
[M]+ 343.14275142 183.5
[M]- 343.14384858 183.5
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.