CID 54686203

Nsc647102

Structural Information

Molecular Formula
C18H12ClNO6
SMILES
CC1=C(C=CC=C1Cl)NC(=O)C(=O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C18H12ClNO6/c1-8-11(19)3-2-4-12(8)20-17(24)16(23)14-15(22)10-6-5-9(21)7-13(10)26-18(14)25/h2-7,21-22H,1H3,(H,20,24)
InChIKey
BWYLWGTZWSZVGB-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-(4,7-dihydroxy-2-oxochromen-3-yl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0353 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04258 180.2
[M+Na]+ 396.02452 190.5
[M-H]- 372.02802 187.3
[M+NH4]+ 391.06912 191.6
[M+K]+ 411.99846 186.8
[M+H-H2O]+ 356.03256 173.4
[M+HCOO]- 418.03350 195.2
[M+CH3COO]- 432.04915 215.7
[M+Na-2H]- 394.00997 183.0
[M]+ 373.03475 186.0
[M]- 373.03585 186.0
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.