CID 177751

Graveolone

Structural Information

Molecular Formula

C₁₄H₁₂O₄

SMILES

CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C

InChI

InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3

InChIKey

WEDGVCZUPFZNDE-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 244.07356 Da
Monoisotopic Mass: 2.0
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]+	245.080836	148.2
[M+Na]+	267.062778	159.6
[M-H]-	243.066284	156.0
[M+NH4]+	262.107383	167.6
[M+K]+	283.036718	158.8
[M+H-H2O]+	227.070820	141.9
[M+HCOO]-	289.071761	167.1
[M+CH3COO]-	303.087411	162.4
[M+Na-2H]-	265.048226	158.1
[M]+	244.07301142	152.1
[M]-	244.07410858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe