CID 77611

3993-45-1

Structural Information

Molecular Formula

C₁₆H₁₆O₄

SMILES

CC1=CC(=O)OC2=C1C=C(C(=C2C)OC(=O)C)CC=C

InChI

InChI=1S/C16H16O4/c1-5-6-12-8-13-9(2)7-14(18)20-16(13)10(3)15(12)19-11(4)17/h5,7-8H,1,6H2,2-4H3

InChIKey

WPXKHUHUPSKNMM-UHFFFAOYSA-N

Compound name

(4,8-dimethyl-2-oxo-6-prop-2-enylchromen-7-yl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 272.10486 Da
Monoisotopic Mass: 3.0
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]+	273.112136	157.9
[M+Na]+	295.094078	168.9
[M-H]-	271.097584	164.3
[M+NH4]+	290.138683	175.0
[M+K]+	311.068018	166.7
[M+H-H2O]+	255.102120	151.6
[M+HCOO]-	317.103061	179.5
[M+CH3COO]-	331.118711	202.0
[M+Na-2H]-	293.079526	162.1
[M]+	272.10431142	164.7
[M]-	272.10540858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe