CID 504928

4-[n-[(5-bromo-6-methoxy-2-naphthyl)methyl]-3,4-dichloro-anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C22H16BrCl2NO5
SMILES
COC1=C(C2=C(C=C1)C=C(C=C2)CN(C3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C(=O)O)Br
InChI
InChI=1S/C22H16BrCl2NO5/c1-31-19-7-3-13-8-12(2-5-15(13)21(19)23)11-26(20(28)10-18(27)22(29)30)14-4-6-16(24)17(25)9-14/h2-9H,10-11H2,1H3,(H,29,30)
InChIKey
QJSXLGHTLSHYPL-UHFFFAOYSA-N
Compound name
4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.95886 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.96614 202.6
[M+Na]+ 545.94808 213.1
[M-H]- 521.95158 211.9
[M+NH4]+ 540.99268 214.6
[M+K]+ 561.92202 200.7
[M+H-H2O]+ 505.95612 201.6
[M+HCOO]- 567.95706 211.0
[M+CH3COO]- 581.97271 239.0
[M+Na-2H]- 543.93353 202.7
[M]+ 522.95831 228.6
[M]- 522.95941 228.6
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.