CID 155588

Desacylbaldrinal

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1=C(C2=COC=C(C2=C1)CO)C=O

InChI

InChI=1S/C10H8O3/c11-3-7-1-2-9-8(4-12)5-13-6-10(7)9/h1-3,5-6,12H,4H2

InChIKey

OQLQGDWSOXOLOD-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)cyclopenta[c]pyran-7-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.04735 Da
Monoisotopic Mass: 0.5
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]+	177.05463	132.5
[M+Na]+	199.03657	142.6
[M-H]-	175.04007	137.2
[M+NH4]+	194.08117	154.0
[M+K]+	215.01051	140.9
[M+H-H2O]+	159.04461	127.9
[M+HCOO]-	221.04555	155.9
[M+CH3COO]-	235.06120	176.6
[M+Na-2H]-	197.02202	140.1
[M]+	176.04680	135.5
[M]-	176.04790	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe