CID 74977

Benzyl pivalate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(C)(C)C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

QCFKLVCBTZKWGY-UHFFFAOYSA-N

Compound name

benzyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 457
Patents: 192.11504 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]+	193.122316	143.2
[M+Na]+	215.104258	150.0
[M-H]-	191.107764	146.8
[M+NH4]+	210.148863	163.0
[M+K]+	231.078198	148.8
[M+H-H2O]+	175.112300	137.7
[M+HCOO]-	237.113241	165.0
[M+CH3COO]-	251.128891	183.4
[M+Na-2H]-	213.089706	149.4
[M]+	192.11449142	145.2
[M]-	192.11558858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe