CID 15715950

4-hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=C(C(C=C(C1=O)O)(C)C)C=O
InChI
InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3
InChIKey
COUDKMJLVVETJL-UHFFFAOYSA-N
Compound name
4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 132.5
[M+Na]+ 203.06786 143.2
[M-H]- 179.07136 136.1
[M+NH4]+ 198.11246 154.9
[M+K]+ 219.04180 141.2
[M+H-H2O]+ 163.07590 128.9
[M+HCOO]- 225.07684 154.9
[M+CH3COO]- 239.09249 180.7
[M+Na-2H]- 201.05331 137.7
[M]+ 180.07809 134.4
[M]- 180.07919 134.4
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

No patent data available for this compound.