CID 77016

3-methylflavone-8-carboxylic acid

Structural Information

Molecular Formula
C17H12O4
SMILES
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
InChIKey
KMMBBZOSQNLLMN-UHFFFAOYSA-N
Compound name
3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

183
Patents

280.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 160.2
[M+Na]+ 303.062768 170.2
[M-H]- 279.066274 168.2
[M+NH4]+ 298.107373 175.3
[M+K]+ 319.036708 167.1
[M+H-H2O]+ 263.070810 152.6
[M+HCOO]- 325.071751 181.0
[M+CH3COO]- 339.087401 198.9
[M+Na-2H]- 301.048216 166.1
[M]+ 280.07300142 163.1
[M]- 280.07409858 163.1
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