CID 4193974

5,8-dimethyl-3a,4,9,9a-tetrahydro-4,9-ethenonaphtho[2,3-c]furan-1,3-dione

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC1=C2C3C=CC(C2=C(C=C1)C)C4C3C(=O)OC4=O

InChI

InChI=1S/C16H14O3/c1-7-3-4-8(2)12-10-6-5-9(11(7)12)13-14(10)16(18)19-15(13)17/h3-6,9-10,13-14H,1-2H3

InChIKey

RGVJSMKRCNBIRS-UHFFFAOYSA-N

Compound name

3,6-dimethyl-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.0943 Da
Monoisotopic Mass: 2.5
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]+	255.101576	151.7
[M+Na]+	277.083518	160.2
[M-H]-	253.087024	155.9
[M+NH4]+	272.128123	174.7
[M+K]+	293.057458	157.1
[M+H-H2O]+	237.091560	146.2
[M+HCOO]-	299.092501	165.0
[M+CH3COO]-	313.108151	164.1
[M+Na-2H]-	275.068966	158.2
[M]+	254.09375142	156.6
[M]-	254.09484858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.