CID 12414277

(r)-bitalin a

Structural Information

Molecular Formula
C13H14O3
SMILES
CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)CO
InChI
InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3
InChIKey
JRWKMIYLVXKKAN-UHFFFAOYSA-N
Compound name
1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

3
Patents

218.0943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 148.2
[M+Na]+ 241.083518 155.6
[M-H]- 217.087024 152.1
[M+NH4]+ 236.128123 167.6
[M+K]+ 257.057458 153.7
[M+H-H2O]+ 201.091560 143.3
[M+HCOO]- 263.092501 167.2
[M+CH3COO]- 277.108151 187.0
[M+Na-2H]- 239.068966 150.7
[M]+ 218.09375142 148.8
[M]- 218.09484858 148.8
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