CID 4199730

3-chloro-2-methyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C7H9ClO
SMILES
CC1=C(CCCC1=O)Cl
InChI
InChI=1S/C7H9ClO/c1-5-6(8)3-2-4-7(5)9/h2-4H2,1H3
InChIKey
DOVGQLDKIZBQJI-UHFFFAOYSA-N
Compound name
3-chloro-2-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

144.0342 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.041476 125.0
[M+Na]+ 167.023418 134.1
[M-H]- 143.026924 128.8
[M+NH4]+ 162.068023 147.8
[M+K]+ 182.997358 131.2
[M+H-H2O]+ 127.031460 121.3
[M+HCOO]- 189.032401 143.2
[M+CH3COO]- 203.048051 173.3
[M+Na-2H]- 165.008866 130.6
[M]+ 144.03365142 124.7
[M]- 144.03474858 124.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe