CID 137952012

2219375-80-9

Structural Information

Molecular Formula

C₇H₇ClF₂N₂O

SMILES

CN1C=C(C(=N1)C(F)F)C(=O)CCl

InChI

InChI=1S/C7H7ClF2N2O/c1-12-3-4(5(13)2-8)6(11-12)7(9)10/h3,7H,2H2,1H3

InChIKey

SPCIDFPILCUUKF-UHFFFAOYSA-N

Compound name

2-chloro-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 208.0215 Da
Monoisotopic Mass: 1.2
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]+	209.02878	136.4
[M+Na]+	231.01072	147.0
[M-H]-	207.01422	135.2
[M+NH4]+	226.05532	155.5
[M+K]+	246.98466	143.6
[M+H-H2O]+	191.01876	128.6
[M+HCOO]-	253.01970	151.5
[M+CH3COO]-	267.03535	185.1
[M+Na-2H]-	228.99617	138.0
[M]+	208.02095	137.1
[M]-	208.02205	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe