CID 146672858

Dehydrocitreoisocoumarin

Structural Information

Molecular Formula
C14H12O6
SMILES
CC(=O)CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
InChI
InChI=1S/C14H12O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,17-18H,2,5H2,1H3
InChIKey
XEKXZRSDQWXNPC-UHFFFAOYSA-N
Compound name
1-(6,8-dihydroxy-1-oxoisochromen-3-yl)pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0634 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07068 155.9
[M+Na]+ 299.05262 165.2
[M-H]- 275.05612 159.4
[M+NH4]+ 294.09722 170.7
[M+K]+ 315.02656 163.6
[M+H-H2O]+ 259.06066 149.8
[M+HCOO]- 321.06160 174.5
[M+CH3COO]- 335.07725 196.2
[M+Na-2H]- 297.03807 159.8
[M]+ 276.06285 160.3
[M]- 276.06395 160.3
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.