CID 3072147

141078-93-5

Structural Information

Molecular Formula
C22H18ClN3O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CC=C(C=C3)Cl)COC4=CC=CC=C4
InChI
InChI=1S/C22H18ClN3O/c1-16-7-13-19(14-8-16)26-21(15-27-20-5-3-2-4-6-20)24-25-22(26)17-9-11-18(23)12-10-17/h2-14H,15H2,1H3
InChIKey
HADQMNWSGVMPFX-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.11383 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.12111 190.2
[M+Na]+ 398.10305 199.9
[M-H]- 374.10655 199.0
[M+NH4]+ 393.14765 200.1
[M+K]+ 414.07699 191.4
[M+H-H2O]+ 358.11109 177.7
[M+HCOO]- 420.11203 206.2
[M+CH3COO]- 434.12768 200.2
[M+Na-2H]- 396.08850 191.9
[M]+ 375.11328 193.8
[M]- 375.11438 193.8
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.