CID 155937

O-methylcedrelopsin

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CC(=CCC1=C2C(=CC(=C1OC)OC)C=CC(=O)O2)C

InChI

InChI=1S/C16H18O4/c1-10(2)5-7-12-15-11(6-8-14(17)20-15)9-13(18-3)16(12)19-4/h5-6,8-9H,7H2,1-4H3

InChIKey

NNBURDJZOIAAHY-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 274.1205 Da
Monoisotopic Mass: 3.8
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]+	275.12778	160.3
[M+Na]+	297.10972	170.1
[M-H]-	273.11322	166.3
[M+NH4]+	292.15432	177.2
[M+K]+	313.08366	168.5
[M+H-H2O]+	257.11776	153.7
[M+HCOO]-	319.11870	181.7
[M+CH3COO]-	333.13435	201.5
[M+Na-2H]-	295.09517	165.0
[M]+	274.11995	167.4
[M]-	274.12105	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe