CID 5241825

Taraxacin

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

CC1=C2C(=CC3=C(C(=O)OC3C1)C)C(=CC2=O)C

InChI

InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3

InChIKey

BAHMQESJBKGPTE-UHFFFAOYSA-N

Compound name

1,5,8-trimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 669
Patents: 242.0943 Da
Monoisotopic Mass: 0.9
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]+	243.10158	152.6
[M+Na]+	265.08352	163.3
[M+NH4]+	260.12812	160.5
[M+K]+	281.05746	162.3
[M-H]-	241.08702	155.3
[M+Na-2H]-	263.06897	154.7
[M]+	242.09375	154.9
[M]-	242.09485	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe