CID 74959

Valeric anhydride

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCC(=O)OC(=O)CCCC

InChI

InChI=1S/C10H18O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-8H2,1-2H3

InChIKey

DUCKXCGALKOSJF-UHFFFAOYSA-N

Compound name

pentanoyl pentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7387
Patents: 186.1256 Da
Monoisotopic Mass: 2.6
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]+	187.132876	144.1
[M+Na]+	209.114818	150.0
[M-H]-	185.118324	144.0
[M+NH4]+	204.159423	164.1
[M+K]+	225.088758	149.9
[M+H-H2O]+	169.122860	139.0
[M+HCOO]-	231.123801	165.8
[M+CH3COO]-	245.139451	183.7
[M+Na-2H]-	207.100266	146.6
[M]+	186.12505142	148.5
[M]-	186.12614858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe