CID 12007125

197507-85-0

Structural Information

Molecular Formula
C8H5F3N2O
SMILES
C1=COC(=C1)C2=NNC(=C2)C(F)(F)F
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H,(H,12,13)
InChIKey
WLHBEPWHYFFYHR-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

202.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.04268 133.1
[M+Na]+ 225.02462 144.3
[M-H]- 201.02812 133.9
[M+NH4]+ 220.06922 151.2
[M+K]+ 240.99856 141.9
[M+H-H2O]+ 185.03266 124.4
[M+HCOO]- 247.03360 152.9
[M+CH3COO]- 261.04925 177.9
[M+Na-2H]- 223.01007 138.9
[M]+ 202.03485 130.9
[M]- 202.03595 130.9
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.