CID 20717799

9031-76-9

Structural Information

Molecular Formula

C₁₄H₁₉ClO

SMILES

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

InChI

InChI=1S/C14H19ClO/c1-10(9-14(2,3)4)13(16)11-6-5-7-12(15)8-11/h5-8,10H,9H2,1-4H3

InChIKey

VZKMCHVXXYWDCW-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-2,4,4-trimethylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 94
References: 69
Patents: 238.11244 Da
Monoisotopic Mass: 4.8
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]+	239.11972	153.4
[M+Na]+	261.10166	160.9
[M-H]-	237.10516	157.0
[M+NH4]+	256.14626	172.5
[M+K]+	277.07560	157.0
[M+H-H2O]+	221.10970	148.9
[M+HCOO]-	283.11064	168.8
[M+CH3COO]-	297.12629	193.9
[M+Na-2H]-	259.08711	156.3
[M]+	238.11189	156.7
[M]-	238.11299	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe