CID 5275543

Chembl3409092

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC1COC2=C(C(=O)OC3=C(C=CC1=C32)C)C

InChI

InChI=1S/C14H14O3/c1-7-4-5-10-8(2)6-16-13-9(3)14(15)17-12(7)11(10)13/h4-5,8H,6H2,1-3H3

InChIKey

XDQBVBQWEZQCBG-UHFFFAOYSA-N

Compound name

4,8,12-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 230.0943 Da
Monoisotopic Mass: 2.7
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]+	231.101576	148.1
[M+Na]+	253.083518	159.1
[M-H]-	229.087024	155.2
[M+NH4]+	248.128123	166.9
[M+K]+	269.057458	158.3
[M+H-H2O]+	213.091560	141.9
[M+HCOO]-	275.092501	166.7
[M+CH3COO]-	289.108151	162.3
[M+Na-2H]-	251.068966	156.4
[M]+	230.09375142	153.1
[M]-	230.09484858	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.