CID 12514406

73322-54-0

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

CC(=O)OC1=COC=CC1=O

InChI

InChI=1S/C7H6O4/c1-5(8)11-7-4-10-3-2-6(7)9/h2-4H,1H3

InChIKey

NKYARAOVPUQRSF-UHFFFAOYSA-N

Compound name

(4-oxopyran-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.02661 Da
Monoisotopic Mass: 0.1
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]+	155.03389	124.1
[M+Na]+	177.01583	133.7
[M-H]-	153.01933	129.3
[M+NH4]+	172.06043	144.1
[M+K]+	192.98977	134.7
[M+H-H2O]+	137.02387	118.8
[M+HCOO]-	199.02481	148.9
[M+CH3COO]-	213.04046	173.0
[M+Na-2H]-	175.00128	132.7
[M]+	154.02606	128.1
[M]-	154.02716	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe