CID 53396992

3-oxocyclobutyl pivalate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC(C)(C)C(=O)OC1CC(=O)C1

InChI

InChI=1S/C9H14O3/c1-9(2,3)8(11)12-7-4-6(10)5-7/h7H,4-5H2,1-3H3

InChIKey

QPYSQIQZVJMPGH-UHFFFAOYSA-N

Compound name

(3-oxocyclobutyl) 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 170.0943 Da
Monoisotopic Mass: 1.0
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]+	171.101576	134.5
[M+Na]+	193.083518	140.4
[M-H]-	169.087024	138.3
[M+NH4]+	188.128123	148.8
[M+K]+	209.057458	143.5
[M+H-H2O]+	153.091560	125.2
[M+HCOO]-	215.092501	154.2
[M+CH3COO]-	229.108151	182.7
[M+Na-2H]-	191.068966	138.7
[M]+	170.09375142	144.6
[M]-	170.09484858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe