CID 387526

Nsc681432

Structural Information

Molecular Formula
C13H12O3
SMILES
COC1=C2C(=C(C=C1)CC(C#C)O)C=CO2
InChI
InChI=1S/C13H12O3/c1-3-10(14)8-9-4-5-12(15-2)13-11(9)6-7-16-13/h1,4-7,10,14H,8H2,2H3
InChIKey
BNTWGSRBOPPNOR-UHFFFAOYSA-N
Compound name
1-(7-methoxy-1-benzofuran-4-yl)but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 148.5
[M+Na]+ 239.06786 160.7
[M-H]- 215.07136 151.0
[M+NH4]+ 234.11246 166.1
[M+K]+ 255.04180 155.9
[M+H-H2O]+ 199.07590 137.0
[M+HCOO]- 261.07684 165.4
[M+CH3COO]- 275.09249 193.1
[M+Na-2H]- 237.05331 152.8
[M]+ 216.07809 147.4
[M]- 216.07919 147.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.