CID 138782

4-dichloromethyl-4-methyl-2,5-cyclohexadien-1-one

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

20
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 132.4
[M+Na]+ 212.98444 142.2
[M-H]- 188.98794 135.8
[M+NH4]+ 208.02904 155.3
[M+K]+ 228.95838 137.8
[M+H-H2O]+ 172.99248 129.8
[M+HCOO]- 234.99342 145.8
[M+CH3COO]- 249.00907 180.1
[M+Na-2H]- 210.96989 138.4
[M]+ 189.99467 134.2
[M]- 189.99577 134.2
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