CID 3072171

Brn 5462686

Structural Information

Molecular Formula
C23H18Cl2FN3O2
SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)OC)Cl
InChI
InChI=1S/C23H18Cl2FN3O2/c1-14-11-18(8-9-19(14)24)31-13-22-27-28-23(15-3-6-17(30-2)7-4-15)29(22)16-5-10-21(26)20(25)12-16/h3-12H,13H2,1-2H3
InChIKey
KTIPYVLSGRIECW-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-[(4-chloro-3-methylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.07602 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.08330 206.3
[M+Na]+ 480.06524 218.2
[M-H]- 456.06874 213.8
[M+NH4]+ 475.10984 214.1
[M+K]+ 496.03918 209.3
[M+H-H2O]+ 440.07328 193.2
[M+HCOO]- 502.07422 215.8
[M+CH3COO]- 516.08987 215.2
[M+Na-2H]- 478.05069 204.0
[M]+ 457.07547 213.3
[M]- 457.07657 213.3
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.