CID 96332

2-ethylbutyric anhydride

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCC(CC)C(=O)OC(=O)C(CC)CC

InChI

InChI=1S/C12H22O3/c1-5-9(6-2)11(13)15-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3

InChIKey

YCURDTPXHPXCKH-UHFFFAOYSA-N

Compound name

2-ethylbutanoyl 2-ethylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 409
Patents: 214.15689 Da
Monoisotopic Mass: 3.4
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]+	215.164166	153.3
[M+Na]+	237.146108	158.0
[M-H]-	213.149614	153.0
[M+NH4]+	232.190713	172.0
[M+K]+	253.120048	158.3
[M+H-H2O]+	197.154150	148.1
[M+HCOO]-	259.155091	172.4
[M+CH3COO]-	273.170741	191.5
[M+Na-2H]-	235.131556	152.3
[M]+	214.15634142	157.2
[M]-	214.15743858	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe