CID 4083682

4-chloromethyl-4-methyl-cyclohexa-2,5-dienone

Structural Information

Molecular Formula
C8H9ClO
SMILES
CC1(C=CC(=O)C=C1)CCl
InChI
InChI=1S/C8H9ClO/c1-8(6-9)4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKey
HQPHVMSADIFHJJ-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-4-methylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.0342 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.041476 127.1
[M+Na]+ 179.023418 136.8
[M-H]- 155.026924 131.2
[M+NH4]+ 174.068023 151.2
[M+K]+ 194.997358 133.6
[M+H-H2O]+ 139.031460 123.7
[M+HCOO]- 201.032401 146.5
[M+CH3COO]- 215.048051 174.4
[M+Na-2H]- 177.008866 135.0
[M]+ 156.03365142 128.5
[M]- 156.03474858 128.5
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

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