CID 12742559

1-chloro-3-fluoro-3-methylbutan-2-one

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)CCl)F

InChI

InChI=1S/C5H8ClFO/c1-5(2,7)4(8)3-6/h3H2,1-2H3

InChIKey

UZALWUYLRWEWNQ-UHFFFAOYSA-N

Compound name

1-chloro-3-fluoro-3-methylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 138.02477 Da
Monoisotopic Mass: 1.5
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]+	139.03205	122.6
[M+Na]+	161.01399	131.6
[M-H]-	137.01749	122.1
[M+NH4]+	156.05859	145.4
[M+K]+	176.98793	129.8
[M+H-H2O]+	121.02203	119.2
[M+HCOO]-	183.02297	139.2
[M+CH3COO]-	197.03862	173.0
[M+Na-2H]-	158.99944	128.9
[M]+	138.02422	123.8
[M]-	138.02532	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.