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: 20
Patents: 202.0354 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe