CID 159846

Baldrinal

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

CC(=O)OCC1=COC=C2C1=CC=C2C=O

InChI

InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3

InChIKey

QIUOVIRIFZOCLL-UHFFFAOYSA-N

Compound name

(7-formylcyclopenta[c]pyran-4-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 18
Patents: 218.0579 Da
Monoisotopic Mass: 1.1
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]+	219.06518	144.7
[M+Na]+	241.04712	157.0
[M+NH4]+	236.09172	152.4
[M+K]+	257.02106	153.5
[M-H]-	217.05062	146.9
[M+Na-2H]-	239.03257	149.0
[M]+	218.05735	146.9
[M]-	218.05845	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe