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]+ 173.072766 131.1
[M+Na]+ 195.054708 141.3
[M-H]- 171.058214 135.4
[M+NH4]+ 190.099313 155.2
[M+K]+ 211.028648 138.1
[M+H-H2O]+ 155.062750 128.3
[M+HCOO]- 217.063691 148.8
[M+CH3COO]- 231.079341 180.0
[M+Na-2H]- 193.040156 136.4
[M]+ 172.06494142 132.3
[M]- 172.06603858 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.