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]+ 217.08592 143.8
[M+Na]+ 239.06786 154.1
[M-H]- 215.07136 148.5
[M+NH4]+ 234.11246 162.2
[M+K]+ 255.04180 151.0
[M+H-H2O]+ 199.07590 138.0
[M+HCOO]- 261.07684 165.7
[M+CH3COO]- 275.09249 185.7
[M+Na-2H]- 237.05331 151.6
[M]+ 216.07809 146.8
[M]- 216.07919 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.