CID 504909

4-[n-[(6-bromo-2-naphthyl)methyl]-3,4-dichloro-anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C21H14BrCl2NO4
SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1CN(C3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H14BrCl2NO4/c22-15-4-3-13-7-12(1-2-14(13)8-15)11-25(20(27)10-19(26)21(28)29)16-5-6-17(23)18(24)9-16/h1-9H,10-11H2,(H,28,29)
InChIKey
GVIDTATZKNTTKE-UHFFFAOYSA-N
Compound name
4-[N-[(6-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.94833 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.95561 196.9
[M+Na]+ 515.93755 207.4
[M-H]- 491.94105 206.0
[M+NH4]+ 510.98215 209.9
[M+K]+ 531.91149 194.1
[M+H-H2O]+ 475.94559 196.2
[M+HCOO]- 537.94653 205.5
[M+CH3COO]- 551.96218 233.2
[M+Na-2H]- 513.92300 197.9
[M]+ 492.94778 221.0
[M]- 492.94888 221.0
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.