CID 745487

380905-15-7

Structural Information

Molecular Formula
C11H9F3N2O
SMILES
COC1=CC=C(C=C1)C2=NNC(=C2)C(F)(F)F
InChI
InChI=1S/C11H9F3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
KWCYTQAQZKWCNE-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

242.0667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07398 148.4
[M+Na]+ 265.05592 158.3
[M-H]- 241.05942 147.9
[M+NH4]+ 260.10052 164.5
[M+K]+ 281.02986 153.7
[M+H-H2O]+ 225.06396 138.4
[M+HCOO]- 287.06490 165.8
[M+CH3COO]- 301.08055 187.9
[M+Na-2H]- 263.04137 152.5
[M]+ 242.06615 144.6
[M]- 242.06725 144.6
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