CID 71406238

859857-53-7

Structural Information

Molecular Formula
C13H12O5
SMILES
COC(=O)C1=CC(=CC(=C1)OCC#C)C(=O)OC
InChI
InChI=1S/C13H12O5/c1-4-5-18-11-7-9(12(14)16-2)6-10(8-11)13(15)17-3/h1,6-8H,5H2,2-3H3
InChIKey
RIIIHRKDGUOQJF-UHFFFAOYSA-N
Compound name
dimethyl 5-prop-2-ynoxybenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

248.06847 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 150.7
[M+Na]+ 271.05769 161.7
[M+NH4]+ 266.10229 153.2
[M+K]+ 287.03163 154.3
[M-H]- 247.06119 142.7
[M+Na-2H]- 269.04314 152.2
[M]+ 248.06792 149.0
[M]- 248.06902 149.0
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