CID 86573697

Pestalafuranone b

Structural Information

Molecular Formula
C11H14O3
SMILES
C/C=C/C1=C(COC1=O)/C=C/C(C)O
InChI
InChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-6,8,12H,7H2,1-2H3/b4-3+,6-5+
InChIKey
YMVSQSLGMRTXPS-VNKDHWASSA-N
Compound name
3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

194.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 143.3
[M+Na]+ 217.08352 150.9
[M-H]- 193.08702 146.2
[M+NH4]+ 212.12812 162.9
[M+K]+ 233.05746 149.0
[M+H-H2O]+ 177.09156 138.6
[M+HCOO]- 239.09250 164.3
[M+CH3COO]- 253.10815 180.5
[M+Na-2H]- 215.06897 145.2
[M]+ 194.09375 144.1
[M]- 194.09485 144.1
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.