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]+	161.05971	129.5
[M+Na]+	183.04165	143.6
[M+NH4]+	178.08625	139.2
[M+K]+	199.01559	138.7
[M-H]-	159.04515	133.4
[M+Na-2H]-	181.02710	135.8
[M]+	160.05188	132.7
[M]-	160.05298	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe