CID 194004

Isounonal

Structural Information

Molecular Formula
C17H12O5
SMILES
CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)C=O)O
InChI
InChI=1S/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3
InChIKey
TXZFBUWNWNHMCS-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-6-methyl-4-oxo-2-phenylchromene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

296.06848 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07576 163.7
[M+Na]+ 319.05770 175.2
[M-H]- 295.06120 171.1
[M+NH4]+ 314.10230 178.0
[M+K]+ 335.03164 171.7
[M+H-H2O]+ 279.06574 156.3
[M+HCOO]- 341.06668 184.1
[M+CH3COO]- 355.08233 200.6
[M+Na-2H]- 317.04315 169.1
[M]+ 296.06793 167.8
[M]- 296.06903 167.8
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

patents stripe