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 153.7
[M+Na]+ 239.10426 162.4
[M-H]- 215.10776 155.5
[M+NH4]+ 234.14886 170.1
[M+K]+ 255.07820 158.5
[M+H-H2O]+ 199.11230 141.9
[M+HCOO]- 261.11324 169.3
[M+CH3COO]- 275.12889 195.8
[M+Na-2H]- 237.08971 157.4
[M]+ 216.11449 150.1
[M]- 216.11559 150.1
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.