CID 569875

5-oxopentyl benzoate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1=CC=C(C=C1)C(=O)OCCCCC=O

InChI

InChI=1S/C12H14O3/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2

InChIKey

GVMCAESDBLOXND-UHFFFAOYSA-N

Compound name

5-oxopentyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 206.0943 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]+	207.101576	145.3
[M+Na]+	229.083518	151.7
[M-H]-	205.087024	148.5
[M+NH4]+	224.128123	164.0
[M+K]+	245.057458	150.0
[M+H-H2O]+	189.091560	138.9
[M+HCOO]-	251.092501	169.0
[M+CH3COO]-	265.108151	184.8
[M+Na-2H]-	227.068966	150.7
[M]+	206.09375142	148.5
[M]-	206.09484858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe