CID 14672776

57960-31-3

Structural Information

Molecular Formula

C₂₂H₃₀O₃

SMILES

CCCCCCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O

InChI

InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23H,2-11,16H2,1H3

InChIKey

ACDHBFFJCFHSMB-UHFFFAOYSA-N

Compound name

3-dodecyl-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 42
Patents: 342.21948 Da
Monoisotopic Mass: 7.1
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]+	343.226756	185.5
[M+Na]+	365.208698	191.3
[M-H]-	341.212204	187.5
[M+NH4]+	360.253303	199.9
[M+K]+	381.182638	185.4
[M+H-H2O]+	325.216740	178.0
[M+HCOO]-	387.217681	203.5
[M+CH3COO]-	401.233331	214.8
[M+Na-2H]-	363.194146	185.8
[M]+	342.21893142	189.9
[M]-	342.22002858	189.9

Literature stripe

literature stripe

Patent stripe

patents stripe