CID 91600

Fluotrimazole

Structural Information

Molecular Formula
C22H16F3N3
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3)C(F)(F)F)N4C=NC=N4
InChI
InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
InChIKey
LXMQMMSGERCRSU-UHFFFAOYSA-N
Compound name
1-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5712
Patents

379.12964 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13692 188.3
[M+Na]+ 402.11886 195.8
[M-H]- 378.12236 193.0
[M+NH4]+ 397.16346 196.5
[M+K]+ 418.09280 187.6
[M+H-H2O]+ 362.12690 173.9
[M+HCOO]- 424.12784 202.4
[M+CH3COO]- 438.14349 196.5
[M+Na-2H]- 400.10431 192.8
[M]+ 379.12909 183.1
[M]- 379.13019 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe