CID 481496

Chembl66188

Structural Information

Molecular Formula
C18H12Br2N2O4
SMILES
C1=CC(=CC=C1CNC(=O)C2=C(C(=C3C=CC(=CC3=C2)Br)Br)O)[N+](=O)[O-]
InChI
InChI=1S/C18H12Br2N2O4/c19-12-3-6-14-11(7-12)8-15(17(23)16(14)20)18(24)21-9-10-1-4-13(5-2-10)22(25)26/h1-8,23H,9H2,(H,21,24)
InChIKey
DWILZSKHVNXPEV-UHFFFAOYSA-N
Compound name
4,7-dibromo-3-hydroxy-N-[(4-nitrophenyl)methyl]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.91638 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.92366 188.0
[M+Na]+ 500.90560 194.9
[M-H]- 476.90910 196.0
[M+NH4]+ 495.95020 199.8
[M+K]+ 516.87954 176.1
[M+H-H2O]+ 460.91364 195.9
[M+HCOO]- 522.91458 201.9
[M+CH3COO]- 536.93023 225.0
[M+Na-2H]- 498.89105 192.5
[M]+ 477.91583 221.2
[M]- 477.91693 221.2
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.