CID 3072166

141079-12-1

Structural Information

Molecular Formula
C22H17ClFN3O
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2C3=CC(=C(C=C3)F)Cl)COC4=CC=CC=C4
InChI
InChI=1S/C22H17ClFN3O/c1-15-7-9-16(10-8-15)22-26-25-21(14-28-18-5-3-2-4-6-18)27(22)17-11-12-20(24)19(23)13-17/h2-13H,14H2,1H3
InChIKey
ALWNOJZEHVQWJO-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.10443 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11171 193.3
[M+Na]+ 416.09365 204.0
[M-H]- 392.09715 201.1
[M+NH4]+ 411.13825 202.7
[M+K]+ 432.06759 195.0
[M+H-H2O]+ 376.10169 180.1
[M+HCOO]- 438.10263 208.2
[M+CH3COO]- 452.11828 203.0
[M+Na-2H]- 414.07910 193.6
[M]+ 393.10388 196.4
[M]- 393.10498 196.4
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.