CID 54686204

Nsc647105

Structural Information

Molecular Formula
C18H13NO6
SMILES
CC1=CC=CC=C1NC(=O)C(=O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C18H13NO6/c1-9-4-2-3-5-12(9)19-17(23)16(22)14-15(21)11-7-6-10(20)8-13(11)25-18(14)24/h2-8,20-21H,1H3,(H,19,23)
InChIKey
VWGOOIXPKLAHRN-UHFFFAOYSA-N
Compound name
2-(4,7-dihydroxy-2-oxochromen-3-yl)-N-(2-methylphenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.07428 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08156 174.5
[M+Na]+ 362.06350 183.0
[M-H]- 338.06700 181.3
[M+NH4]+ 357.10810 185.9
[M+K]+ 378.03744 180.7
[M+H-H2O]+ 322.07154 166.4
[M+HCOO]- 384.07248 193.8
[M+CH3COO]- 398.08813 210.7
[M+Na-2H]- 360.04895 178.2
[M]+ 339.07373 177.2
[M]- 339.07483 177.2
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.