CID 15340110

Ec 619-511-0

Structural Information

Molecular Formula

C₆H₅ClF₂N₂O

SMILES

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

InChI

InChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3

InChIKey

MZGPCLIDFPCPTI-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 662
Patents: 194.00584 Da
Monoisotopic Mass: 1.4
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]+	195.01312	131.7
[M+Na]+	216.99506	142.6
[M-H]-	192.99856	130.6
[M+NH4]+	212.03966	151.3
[M+K]+	232.96900	139.5
[M+H-H2O]+	177.00310	124.1
[M+HCOO]-	239.00404	147.0
[M+CH3COO]-	253.01969	182.2
[M+Na-2H]-	214.98051	133.8
[M]+	194.00529	132.0
[M]-	194.00639	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe