CID 71588364

3-(1,1-dimethylallyl)-7-hydroxy-8-methoxycoumarin

Structural Information

Molecular Formula

C₁₅H₁₆O₄

SMILES

CC(C)(C=C)C1=CC2=C(C(=C(C=C2)O)OC)OC1=O

InChI

InChI=1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(16)13(18-4)12(9)19-14(10)17/h5-8,16H,1H2,2-4H3

InChIKey

JJIFPBFUGHXSGM-UHFFFAOYSA-N

Compound name

7-hydroxy-8-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 260.10486 Da
Monoisotopic Mass: 3.5
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]+	261.112136	155.9
[M+Na]+	283.094078	166.3
[M-H]-	259.097584	160.8
[M+NH4]+	278.138683	172.7
[M+K]+	299.068018	164.1
[M+H-H2O]+	243.102120	150.3
[M+HCOO]-	305.103061	175.5
[M+CH3COO]-	319.118711	196.2
[M+Na-2H]-	281.079526	162.9
[M]+	260.10431142	161.1
[M]-	260.10540858	161.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.