CID 12267800

3-(chloromethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C7H11ClO
SMILES
C1CC(CC(=O)C1)CCl
InChI
InChI=1S/C7H11ClO/c8-5-6-2-1-3-7(9)4-6/h6H,1-5H2
InChIKey
MGVAYWXDNWVXJP-UHFFFAOYSA-N
Compound name
3-(chloromethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

146.04984 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.05712 128.1
[M+Na]+ 169.03906 135.2
[M-H]- 145.04256 131.1
[M+NH4]+ 164.08366 150.3
[M+K]+ 185.01300 132.4
[M+H-H2O]+ 129.04710 124.0
[M+HCOO]- 191.04804 144.8
[M+CH3COO]- 205.06369 172.6
[M+Na-2H]- 167.02451 133.3
[M]+ 146.04929 125.9
[M]- 146.05039 125.9
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