CID 219494

Neopentyl pivalate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)(C)COC(=O)C(C)(C)C

InChI

InChI=1S/C10H20O2/c1-9(2,3)7-12-8(11)10(4,5)6/h7H2,1-6H3

InChIKey

KEVRVUAKQLMNFS-UHFFFAOYSA-N

Compound name

2,2-dimethylpropyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 414
Patents: 172.14633 Da
Monoisotopic Mass: 3.2
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]+	173.15361	141.7
[M+Na]+	195.13555	150.7
[M+NH4]+	190.18015	148.6
[M+K]+	211.10949	147.1
[M-H]-	171.13905	139.5
[M+Na-2H]-	193.12100	144.3
[M]+	172.14578	142.3
[M]-	172.14688	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe