CID 45489830

Propanoyl butanoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CCCC(=O)OC(=O)CC

InChI

InChI=1S/C7H12O3/c1-3-5-7(9)10-6(8)4-2/h3-5H2,1-2H3

InChIKey

CVEMRMYVCNTJJV-UHFFFAOYSA-N

Compound name

propanoyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1488
Patents: 144.07864 Da
Monoisotopic Mass: 1.2
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]+	145.08592	129.9
[M+Na]+	167.06786	137.1
[M-H]-	143.07136	130.4
[M+NH4]+	162.11246	151.6
[M+K]+	183.04180	137.8
[M+H-H2O]+	127.07590	125.4
[M+HCOO]-	189.07684	152.6
[M+CH3COO]-	203.09249	174.6
[M+Na-2H]-	165.05331	134.1
[M]+	144.07809	133.2
[M]-	144.07919	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe