CID 83528

2,6,6-trimethylcyclohexa-2,4-dienone

Structural Information

Molecular Formula
C9H12O
SMILES
CC1=CC=CC(C1=O)(C)C
InChI
InChI=1S/C9H12O/c1-7-5-4-6-9(2,3)8(7)10/h4-6H,1-3H3
InChIKey
HRIODPQRCSAJMO-UHFFFAOYSA-N
Compound name
2,6,6-trimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

45
Patents

136.08882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 124.3
[M+Na]+ 159.078038 133.9
[M-H]- 135.081544 128.9
[M+NH4]+ 154.122643 148.8
[M+K]+ 175.051978 132.6
[M+H-H2O]+ 119.086080 120.4
[M+HCOO]- 181.087021 148.0
[M+CH3COO]- 195.102671 174.6
[M+Na-2H]- 157.063486 131.7
[M]+ 136.08827142 124.7
[M]- 136.08936858 124.7
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