CID 381516

Nsc668272

Structural Information

Molecular Formula

C₁₆H₂₀O₅

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OCC(COC(C)C)O

InChI

InChI=1S/C16H20O5/c1-10(2)19-8-12(17)9-20-13-4-5-14-11(3)6-16(18)21-15(14)7-13/h4-7,10,12,17H,8-9H2,1-3H3

InChIKey

XLQZSJWRBDDZCX-UHFFFAOYSA-N

Compound name

7-(2-hydroxy-3-propan-2-yloxypropoxy)-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.13107 Da
Monoisotopic Mass: 2.3
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]+	293.138346	165.7
[M+Na]+	315.120288	173.2
[M-H]-	291.123794	169.7
[M+NH4]+	310.164893	180.5
[M+K]+	331.094228	172.4
[M+H-H2O]+	275.128330	158.8
[M+HCOO]-	337.129271	184.5
[M+CH3COO]-	351.144921	202.3
[M+Na-2H]-	313.105736	169.4
[M]+	292.13052142	172.1
[M]-	292.13161858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.