CID 116748

1,2,3,4-tetrahydro-6,7-dimethyl-4a,9a-epoxyanthracene-9,10-dione

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

CC1=CC2=C(C=C1C)C(=O)C34CCCCC3(C2=O)O4

InChI

InChI=1S/C16H16O3/c1-9-7-11-12(8-10(9)2)14(18)16-6-4-3-5-15(16,19-16)13(11)17/h7-8H,3-6H2,1-2H3

InChIKey

OJNNGLAQBNGNSK-UHFFFAOYSA-N

Compound name

5,6-dimethyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.10995 Da
Monoisotopic Mass: 2.6
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]+	257.117226	158.5
[M+Na]+	279.099168	169.8
[M-H]-	255.102674	168.0
[M+NH4]+	274.143773	175.7
[M+K]+	295.073108	168.0
[M+H-H2O]+	239.107210	152.1
[M+HCOO]-	301.108151	174.3
[M+CH3COO]-	315.123801	171.2
[M+Na-2H]-	277.084616	165.5
[M]+	256.10940142	161.6
[M]-	256.11049858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.