CID 58097

100883-28-1

Structural Information

Molecular Formula
C14H16O2
SMILES
CCC(C)(C#C)OC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C14H16O2/c1-4-14(3,5-2)16-13(15)11-12-9-7-6-8-10-12/h1,6-10H,5,11H2,2-3H3
InChIKey
WMQXGADPRYEIHX-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 150.0
[M+Na]+ 239.10426 161.4
[M+NH4]+ 234.14886 154.1
[M+K]+ 255.07820 152.4
[M-H]- 215.10776 143.1
[M+Na-2H]- 237.08971 153.1
[M]+ 216.11449 148.9
[M]- 216.11559 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.