CID 11776653

Sorrentanone

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

C/C=C/C=C/C(=O)C1=C(C(=O)C(=O)C(=C1O)C)C

InChI

InChI=1S/C14H14O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16H,1-3H3/b5-4+,7-6+

InChIKey

QPJFEVOJXXMYHH-YTXTXJHMSA-N

Compound name

4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 246.0892 Da
Monoisotopic Mass: 1.9
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]+	247.096476	149.8
[M+Na]+	269.078418	159.5
[M-H]-	245.081924	152.9
[M+NH4]+	264.123023	167.5
[M+K]+	285.052358	155.6
[M+H-H2O]+	229.086460	144.9
[M+HCOO]-	291.087401	170.7
[M+CH3COO]-	305.103051	193.8
[M+Na-2H]-	267.063866	149.8
[M]+	246.08865142	151.9
[M]-	246.08974858	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.