CID 68229

Seselin

Structural Information

Molecular Formula

C₁₄H₁₂O₃

SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C

InChI

InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3

InChIKey

QUVCQYQEIOLHFZ-UHFFFAOYSA-N

Compound name

8,8-dimethylpyrano[2,3-f]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 30
References: 136
Patents: 228.07864 Da
Monoisotopic Mass: 2.8
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]+	229.085916	145.7
[M+Na]+	251.067858	157.1
[M-H]-	227.071364	153.5
[M+NH4]+	246.112463	165.8
[M+K]+	267.041798	156.1
[M+H-H2O]+	211.075900	139.3
[M+HCOO]-	273.076841	165.8
[M+CH3COO]-	287.092491	160.3
[M+Na-2H]-	249.053306	157.1
[M]+	228.07809142	149.8
[M]-	228.07918858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe