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

482
Patents

192.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.2
[M+Na]+ 215.10426 150.0
[M-H]- 191.10776 146.8
[M+NH4]+ 210.14886 163.0
[M+K]+ 231.07820 148.8
[M+H-H2O]+ 175.11230 137.7
[M+HCOO]- 237.11324 165.0
[M+CH3COO]- 251.12889 183.4
[M+Na-2H]- 213.08971 149.4
[M]+ 192.11449 145.2
[M]- 192.11559 145.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe