CID 3072165

Pyrimidine, 2-(5-((4-chloro-3-methylphenoxy)methyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl)-

Structural Information

Molecular Formula
C21H18ClN5O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=NC=CC=N3)COC4=CC(=C(C=C4)Cl)C
InChI
InChI=1S/C21H18ClN5O/c1-14-4-6-16(7-5-14)27-19(13-28-17-8-9-18(22)15(2)12-17)25-26-21(27)20-23-10-3-11-24-20/h3-12H,13H2,1-2H3
InChIKey
QJSVWMYHMYFUOD-UHFFFAOYSA-N
Compound name
2-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.12 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12728 194.3
[M+Na]+ 414.10922 205.2
[M-H]- 390.11272 200.9
[M+NH4]+ 409.15382 201.0
[M+K]+ 430.08316 196.3
[M+H-H2O]+ 374.11726 180.5
[M+HCOO]- 436.11820 207.6
[M+CH3COO]- 450.13385 203.4
[M+Na-2H]- 412.09467 195.7
[M]+ 391.11945 198.7
[M]- 391.12055 198.7
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.