CID 18187353

Schembl6710903

Structural Information

Molecular Formula

C₈H₆ClF₂NO

SMILES

CC(C(=O)C1=C(N=CC=C1)Cl)(F)F

InChI

InChI=1S/C8H6ClF2NO/c1-8(10,11)6(13)5-3-2-4-12-7(5)9/h2-4H,1H3

InChIKey

HEXPXNBNYNNRBH-UHFFFAOYSA-N

Compound name

1-(2-chloropyridin-3-yl)-2,2-difluoropropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 205.0106 Da
Monoisotopic Mass: 2.5
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]+	206.01788	135.2
[M+Na]+	227.99982	145.3
[M-H]-	204.00332	135.3
[M+NH4]+	223.04442	153.9
[M+K]+	243.97376	141.5
[M+H-H2O]+	188.00786	128.4
[M+HCOO]-	250.00880	150.0
[M+CH3COO]-	264.02445	183.7
[M+Na-2H]-	225.98527	141.3
[M]+	205.01005	135.0
[M]-	205.01115	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe