CID 118989365

258331-62-3

Structural Information

Molecular Formula
C12H12O3
SMILES
COC(=O)CC1=CC=C(C=C1)OCC#C
InChI
InChI=1S/C12H12O3/c1-3-8-15-11-6-4-10(5-7-11)9-12(13)14-2/h1,4-7H,8-9H2,2H3
InChIKey
PEYFEVJNPRAYKN-UHFFFAOYSA-N
Compound name
methyl 2-(4-prop-2-ynoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 144.0
[M+Na]+ 227.06786 153.9
[M-H]- 203.07136 146.1
[M+NH4]+ 222.11246 161.0
[M+K]+ 243.04180 150.6
[M+H-H2O]+ 187.07590 132.0
[M+HCOO]- 249.07684 161.8
[M+CH3COO]- 263.09249 192.9
[M+Na-2H]- 225.05331 147.9
[M]+ 204.07809 141.9
[M]- 204.07919 141.9
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.