CID 78673

Tremetone

Structural Information

Molecular Formula
C13H14O2
SMILES
CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C
InChI
InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
InChIKey
UVYUUQGGBNKRFU-CYBMUJFWSA-N
Compound name
1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

202.09938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.106656 144.4
[M+Na]+ 225.088598 152.4
[M-H]- 201.092104 149.7
[M+NH4]+ 220.133203 165.3
[M+K]+ 241.062538 150.7
[M+H-H2O]+ 185.096640 139.4
[M+HCOO]- 247.097581 164.7
[M+CH3COO]- 261.113231 187.5
[M+Na-2H]- 223.074046 147.3
[M]+ 202.09883142 145.4
[M]- 202.09992858 145.4
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