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

2
Annotation Hits: 0
References: 0
Patents: 180.07864 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.085916	132.5
[M+Na]+	203.067858	143.2
[M-H]-	179.071364	136.1
[M+NH4]+	198.112463	154.9
[M+K]+	219.041798	141.2
[M+H-H2O]+	163.075900	128.9
[M+HCOO]-	225.076841	154.9
[M+CH3COO]-	239.092491	180.7
[M+Na-2H]-	201.053306	137.7
[M]+	180.07809142	134.4
[M]-	180.07918858	134.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.