CID 83572

1-chloropinacolone

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3

InChIKey

ULSAJQMHTGKPIY-UHFFFAOYSA-N

Compound name

1-chloro-3,3-dimethylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 1245
Patents: 134.04984 Da
Monoisotopic Mass: 2.0
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]+	135.057116	125.3
[M+Na]+	157.039058	134.0
[M-H]-	133.042564	126.1
[M+NH4]+	152.083663	148.5
[M+K]+	173.012998	132.3
[M+H-H2O]+	117.047100	122.8
[M+HCOO]-	179.048041	142.6
[M+CH3COO]-	193.063691	172.7
[M+Na-2H]-	155.024506	131.6
[M]+	134.04929142	128.0
[M]-	134.05038858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe