CID 146049034

2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethan-1-one

Structural Information

Molecular Formula
C12H21ClO
SMILES
CC1(CC(CC(C1)(C)C)C(=O)CCl)C
InChI
InChI=1S/C12H21ClO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3
InChIKey
XUKJOSYMMNWLMQ-UHFFFAOYSA-N
Compound name
2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.1281 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13538 145.2
[M+Na]+ 239.11732 152.8
[M-H]- 215.12082 148.7
[M+NH4]+ 234.16192 169.0
[M+K]+ 255.09126 149.8
[M+H-H2O]+ 199.12536 142.7
[M+HCOO]- 261.12630 159.5
[M+CH3COO]- 275.14195 188.9
[M+Na-2H]- 237.10277 148.6
[M]+ 216.12755 145.4
[M]- 216.12865 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.