CID 3072168

Brn 5458558

Structural Information

Molecular Formula
C21H14ClF2N3O
SMILES
C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H14ClF2N3O/c22-18-12-16(10-11-19(18)24)27-20(13-28-17-4-2-1-3-5-17)25-26-21(27)14-6-8-15(23)9-7-14/h1-12H,13H2
InChIKey
WCSGQJGQMHZRPC-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-3-(4-fluorophenyl)-5-(phenoxymethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.07935 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08663 191.2
[M+Na]+ 420.06857 202.4
[M-H]- 396.07207 197.8
[M+NH4]+ 415.11317 200.4
[M+K]+ 436.04251 193.1
[M+H-H2O]+ 380.07661 177.2
[M+HCOO]- 442.07755 205.4
[M+CH3COO]- 456.09320 200.8
[M+Na-2H]- 418.05402 191.6
[M]+ 397.07880 193.2
[M]- 397.07990 193.2
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.