CID 67293

Bucarpolate

Structural Information

Molecular Formula
C16H22O6
SMILES
CCCCOCCOCCOC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C16H22O6/c1-2-3-6-18-7-8-19-9-10-20-16(17)13-4-5-14-15(11-13)22-12-21-14/h4-5,11H,2-3,6-10,12H2,1H3
InChIKey
ZYVTYOMVFLAPLX-UHFFFAOYSA-N
Compound name
2-(2-butoxyethoxy)ethyl 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2015
Patents

310.14163 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14891 171.8
[M+Na]+ 333.13085 177.0
[M-H]- 309.13435 176.5
[M+NH4]+ 328.17545 186.4
[M+K]+ 349.10479 178.1
[M+H-H2O]+ 293.13889 165.2
[M+HCOO]- 355.13983 191.7
[M+CH3COO]- 369.15548 203.1
[M+Na-2H]- 331.11630 176.1
[M]+ 310.14108 181.0
[M]- 310.14218 181.0
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