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: 450
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]+	173.153606	140.3
[M+Na]+	195.135548	147.2
[M-H]-	171.139054	140.9
[M+NH4]+	190.180153	161.5
[M+K]+	211.109488	147.7
[M+H-H2O]+	155.143590	136.8
[M+HCOO]-	217.144531	159.6
[M+CH3COO]-	231.160181	181.9
[M+Na-2H]-	193.120996	145.9
[M]+	172.14578142	143.6
[M]-	172.14687858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe