CID 594452

Viburtinal

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

CC1=COC=C2C1=CC=C2C=O

InChI

InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

InChIKey

IHEBZQKYPSMVBZ-UHFFFAOYSA-N

Compound name

4-methylcyclopenta[c]pyran-7-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 160.05243 Da
Monoisotopic Mass: 1.8
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]+	161.059706	128.7
[M+Na]+	183.041648	139.4
[M-H]-	159.045154	134.8
[M+NH4]+	178.086253	151.7
[M+K]+	199.015588	138.1
[M+H-H2O]+	143.049690	124.1
[M+HCOO]-	205.050631	153.5
[M+CH3COO]-	219.066281	177.1
[M+Na-2H]-	181.027096	136.8
[M]+	160.05188142	132.2
[M]-	160.05297858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe