CID 641309

58686-68-3

Structural Information

Molecular Formula
C11H9ClO2
SMILES
CCOC(=O)C#CC1=CC(=CC=C1)Cl
InChI
InChI=1S/C11H9ClO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2H2,1H3
InChIKey
OYXZPRMCXGEXCK-UHFFFAOYSA-N
Compound name
ethyl 3-(3-chlorophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.02911 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.036386 143.1
[M+Na]+ 231.018328 154.6
[M-H]- 207.021834 145.5
[M+NH4]+ 226.062933 161.1
[M+K]+ 246.992268 149.0
[M+H-H2O]+ 191.026370 132.5
[M+HCOO]- 253.027311 157.1
[M+CH3COO]- 267.042961 190.6
[M+Na-2H]- 229.003776 147.1
[M]+ 208.02856142 141.1
[M]- 208.02965858 141.1
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