CID 140243

17530-69-7

Structural Information

Molecular Formula
C8H11ClO
SMILES
CC1(CC(=CC(=O)C1)Cl)C
InChI
InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3
InChIKey
PJYTYJGMJDIKEJ-UHFFFAOYSA-N
Compound name
3-chloro-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

158.04984 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05712 127.9
[M+Na]+ 181.03906 137.5
[M-H]- 157.04256 132.0
[M+NH4]+ 176.08366 152.2
[M+K]+ 197.01300 134.6
[M+H-H2O]+ 141.04710 124.9
[M+HCOO]- 203.04804 145.9
[M+CH3COO]- 217.06369 175.9
[M+Na-2H]- 179.02451 134.2
[M]+ 158.04929 128.2
[M]- 158.05039 128.2
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