CID 56776230

Ncgc00386003-01

Structural Information

Molecular Formula
C18H22O4
SMILES
CC(C)CC(=O)OCC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
InChI
InChI=1S/C18H22O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-6,8,11,17H,3,7,9-10H2,1-2,4H3
InChIKey
QKDHVEHKHGYWMD-UHFFFAOYSA-N
Compound name
2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

302.1518 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.159076 173.3
[M+Na]+ 325.141018 178.6
[M-H]- 301.144524 177.8
[M+NH4]+ 320.185623 189.7
[M+K]+ 341.114958 177.4
[M+H-H2O]+ 285.149060 167.5
[M+HCOO]- 347.150001 190.4
[M+CH3COO]- 361.165651 207.0
[M+Na-2H]- 323.126466 171.3
[M]+ 302.15125142 176.9
[M]- 302.15234858 176.9
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

No patent data available for this compound.