CID 131751065

3-(1-butenyl)-5-hydroxy-1h-2-benzopyran-1-one, 9ci

Structural Information

Molecular Formula
C13H12O3
SMILES
CC/C=C\C1=CC2=C(C=CC=C2O)C(=O)O1
InChI
InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3/b5-3-
InChIKey
QBZHMYUXUVZDQT-HYXAFXHYSA-N
Compound name
3-[(Z)-but-1-enyl]-5-hydroxyisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.085916 143.8
[M+Na]+ 239.067858 154.1
[M-H]- 215.071364 148.5
[M+NH4]+ 234.112463 162.2
[M+K]+ 255.041798 151.0
[M+H-H2O]+ 199.075900 138.0
[M+HCOO]- 261.076841 165.7
[M+CH3COO]- 275.092491 185.7
[M+Na-2H]- 237.053306 151.6
[M]+ 216.07809142 146.8
[M]- 216.07918858 146.8
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.