CID 3085735

2-cyclohexen-1-one, 2(or 4)-chloro-3,5,5-trimethyl-

Structural Information

Molecular Formula
C9H13ClO
SMILES
CC1=CC(=O)[C@@H](C(C1)(C)C)Cl
InChI
InChI=1S/C9H13ClO/c1-6-4-7(11)8(10)9(2,3)5-6/h4,8H,5H2,1-3H3/t8-/m0/s1
InChIKey
LZSCSLQORLJIIM-QMMMGPOBSA-N
Compound name
(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.06549 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07277 131.1
[M+Na]+ 195.05471 141.3
[M-H]- 171.05821 135.4
[M+NH4]+ 190.09931 155.2
[M+K]+ 211.02865 138.1
[M+H-H2O]+ 155.06275 128.3
[M+HCOO]- 217.06369 148.8
[M+CH3COO]- 231.07934 180.0
[M+Na-2H]- 193.04016 136.4
[M]+ 172.06494 132.3
[M]- 172.06604 132.3
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.