CID 7798

Butyric anhydride

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCCC(=O)OC(=O)CCC

InChI

InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3

InChIKey

YHASWHZGWUONAO-UHFFFAOYSA-N

Compound name

butanoyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 22161
Patents: 158.0943 Da
Monoisotopic Mass: 1.6
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]+	159.10158	134.7
[M+Na]+	181.08352	141.4
[M-H]-	157.08702	134.9
[M+NH4]+	176.12812	155.7
[M+K]+	197.05746	141.8
[M+H-H2O]+	141.09156	129.9
[M+HCOO]-	203.09250	157.1
[M+CH3COO]-	217.10815	177.7
[M+Na-2H]-	179.06897	138.3
[M]+	158.09375	138.3
[M]-	158.09485	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe