CID 3063406

100709-97-5

Structural Information

Molecular Formula
C14H15ClO2
SMILES
CCC(C)(C#C)OC(=O)C(C1=CC=CC=C1)Cl
InChI
InChI=1S/C14H15ClO2/c1-4-14(3,5-2)17-13(16)12(15)11-9-7-6-8-10-11/h1,6-10,12H,5H2,2-3H3
InChIKey
UQDZDSAIFZLEKL-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl 2-chloro-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.07605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08333 159.0
[M+Na]+ 273.06527 168.4
[M-H]- 249.06877 160.9
[M+NH4]+ 268.10987 175.0
[M+K]+ 289.03921 162.9
[M+H-H2O]+ 233.07331 148.0
[M+HCOO]- 295.07425 169.7
[M+CH3COO]- 309.08990 199.9
[M+Na-2H]- 271.05072 161.4
[M]+ 250.07550 156.7
[M]- 250.07660 156.7
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.