CID 90404333

1311312-88-5

Structural Information

Molecular Formula
C17H12F3N3O2
SMILES
CC(=O)C1=CC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C17H12F3N3O2/c1-11(24)12-2-4-13(5-3-12)16-21-10-23(22-16)14-6-8-15(9-7-14)25-17(18,19)20/h2-10H,1H3
InChIKey
KLMBKUWIWGELDM-UHFFFAOYSA-N
Compound name
1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

347.08817 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09545 176.7
[M+Na]+ 370.07739 186.3
[M-H]- 346.08089 179.5
[M+NH4]+ 365.12199 187.2
[M+K]+ 386.05133 180.7
[M+H-H2O]+ 330.08543 163.9
[M+HCOO]- 392.08637 192.8
[M+CH3COO]- 406.10202 210.2
[M+Na-2H]- 368.06284 178.6
[M]+ 347.08762 175.4
[M]- 347.08872 175.4
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

patents stripe