CID 71591747

Demethoxywutaiensal

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)([C@@H]1CC2=C(O1)C=CC(=C2)COC=C)O
InChI
InChI=1S/C14H18O3/c1-4-16-9-10-5-6-12-11(7-10)8-13(17-12)14(2,3)15/h4-7,13,15H,1,8-9H2,2-3H3/t13-/m0/s1
InChIKey
JQSMTGJWNSTPNZ-ZDUSSCGKSA-N
Compound name
2-[(2S)-5-(ethenoxymethyl)-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 153.4
[M+Na]+ 257.11482 161.1
[M-H]- 233.11832 157.2
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 159.0
[M+H-H2O]+ 217.12286 148.7
[M+HCOO]- 279.12380 172.3
[M+CH3COO]- 293.13945 189.4
[M+Na-2H]- 255.10027 158.8
[M]+ 234.12505 155.9
[M]- 234.12615 155.9
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.