CID 7346

Isobutyric anhydride

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

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

InChI

InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3

InChIKey

LSACYLWPPQLVSM-UHFFFAOYSA-N

Compound name

2-methylpropanoyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 10
References: 12992
Patents: 158.0943 Da
Monoisotopic Mass: 2.0
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]+	159.101576	134.2
[M+Na]+	181.083518	140.5
[M-H]-	157.087024	134.6
[M+NH4]+	176.128123	155.1
[M+K]+	197.057458	141.9
[M+H-H2O]+	141.091560	129.7
[M+HCOO]-	203.092501	154.6
[M+CH3COO]-	217.108151	179.5
[M+Na-2H]-	179.068966	135.4
[M]+	158.09375142	136.5
[M]-	158.09484858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe