CID 71406238

1,3-dimethyl 5-(prop-2-yn-1-yloxy)benzene-1,3-dicarboxylate

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

3
Patents

248.06847 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 152.2
[M+Na]+ 271.057688 162.3
[M-H]- 247.061194 154.6
[M+NH4]+ 266.102293 167.7
[M+K]+ 287.031628 160.0
[M+H-H2O]+ 231.065730 140.1
[M+HCOO]- 293.066671 169.4
[M+CH3COO]- 307.082321 199.8
[M+Na-2H]- 269.043136 154.0
[M]+ 248.06792142 152.1
[M]- 248.06901858 152.1
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