CID 34630

Brn 1594273

Structural Information

Molecular Formula
C16H20O6
SMILES
CCOC(=O)C(CC1COC2=CC=CC=C2O1)C(=O)OCC
InChI
InChI=1S/C16H20O6/c1-3-19-15(17)12(16(18)20-4-2)9-11-10-21-13-7-5-6-8-14(13)22-11/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKey
BRPMRKYCHLIEMM-UHFFFAOYSA-N
Compound name
diethyl 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12598 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 170.6
[M+Na]+ 331.11520 174.9
[M-H]- 307.11870 175.3
[M+NH4]+ 326.15980 183.2
[M+K]+ 347.08914 176.6
[M+H-H2O]+ 291.12324 163.3
[M+HCOO]- 353.12418 186.6
[M+CH3COO]- 367.13983 204.2
[M+Na-2H]- 329.10065 174.0
[M]+ 308.12543 175.8
[M]- 308.12653 175.8
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.