CID 45360151

1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol

Structural Information

Molecular Formula
C19H18O5
SMILES
CC1=C(OC2=C1C=C(C=C2)C(C(C)O)O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H18O5/c1-10-14-7-12(18(21)11(2)20)3-5-15(14)24-19(10)13-4-6-16-17(8-13)23-9-22-16/h3-8,11,18,20-21H,9H2,1-2H3
InChIKey
BAUXUWNOTMKKET-UHFFFAOYSA-N
Compound name
1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

326.11542 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.122696 174.7
[M+Na]+ 349.104638 183.6
[M-H]- 325.108144 183.9
[M+NH4]+ 344.149243 189.3
[M+K]+ 365.078578 183.1
[M+H-H2O]+ 309.112680 170.5
[M+HCOO]- 371.113621 191.4
[M+CH3COO]- 385.129271 186.8
[M+Na-2H]- 347.090086 176.6
[M]+ 326.11487142 180.6
[M]- 326.11596858 180.6
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.