CID 138782

4-dichloromethyl-4-methyl-2,5-cyclohexadienone

Structural Information

Molecular Formula
C8H8Cl2O
SMILES
CC1(C=CC(=O)C=C1)C(Cl)Cl
InChI
InChI=1S/C8H8Cl2O/c1-8(7(9)10)4-2-6(11)3-5-8/h2-5,7H,1H3
InChIKey
MJRRCEHODULPAV-UHFFFAOYSA-N
Compound name
4-(dichloromethyl)-4-methylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

189.99522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00250 134.0
[M+Na]+ 212.98444 148.4
[M+NH4]+ 208.02904 145.1
[M+K]+ 228.95838 139.1
[M-H]- 188.98794 136.3
[M+Na-2H]- 210.96989 142.8
[M]+ 189.99467 137.5
[M]- 189.99577 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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Patent stripe

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