CID 101223

3,4-dimethylpsoralen

Structural Information

Molecular Formula

C₁₃H₁₀O₃

SMILES

CC1=C(C(=O)OC2=C1C=C3C=COC3=C2)C

InChI

InChI=1S/C13H10O3/c1-7-8(2)13(14)16-12-6-11-9(3-4-15-11)5-10(7)12/h3-6H,1-2H3

InChIKey

SWVLWPCPLVHMHY-UHFFFAOYSA-N

Compound name

5,6-dimethylfuro[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 214.06299 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]+	215.07027	140.6
[M+Na]+	237.05221	154.3
[M-H]-	213.05571	149.4
[M+NH4]+	232.09681	161.7
[M+K]+	253.02615	152.9
[M+H-H2O]+	197.06025	135.8
[M+HCOO]-	259.06119	164.7
[M+CH3COO]-	273.07684	156.8
[M+Na-2H]-	235.03766	150.0
[M]+	214.06244	148.2
[M]-	214.06354	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe