CID 122278

Chlorodimedone

Structural Information

Molecular Formula

C₈H₁₁ClO₂

SMILES

CC1(CC(=O)C(C(=O)C1)Cl)C

InChI

InChI=1S/C8H11ClO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3

InChIKey

VOBIHUAWDXUCPH-UHFFFAOYSA-N

Compound name

2-chloro-5,5-dimethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 61
References: 337
Patents: 174.04475 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]+	175.05203	130.2
[M+Na]+	197.03397	140.1
[M-H]-	173.03747	134.4
[M+NH4]+	192.07857	154.0
[M+K]+	213.00791	137.2
[M+H-H2O]+	157.04201	127.6
[M+HCOO]-	219.04295	147.2
[M+CH3COO]-	233.05860	178.5
[M+Na-2H]-	195.01942	135.1
[M]+	174.04420	130.4
[M]-	174.04530	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe