CID 6446387

2-furancarboxylic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester

Structural Information

Molecular Formula
C19H20O5
SMILES
CC(C)(C)C(/C=C/C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CO3
InChI
InChI=1S/C19H20O5/c1-19(2,3)17(24-18(20)15-5-4-10-21-15)9-7-13-6-8-14-16(11-13)23-12-22-14/h4-11,17H,12H2,1-3H3/b9-7+
InChIKey
UOLCTZOCBQUROW-VQHVLOKHSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.13107 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.138346 178.2
[M+Na]+ 351.120288 184.2
[M-H]- 327.123794 187.6
[M+NH4]+ 346.164893 192.4
[M+K]+ 367.094228 185.2
[M+H-H2O]+ 311.128330 173.8
[M+HCOO]- 373.129271 195.8
[M+CH3COO]- 387.144921 205.7
[M+Na-2H]- 349.105736 180.9
[M]+ 328.13052142 184.0
[M]- 328.13161858 184.0
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.