CID 3008803

Chembl56741

Structural Information

Molecular Formula
C25H18BrNO4
SMILES
C1=CC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)C(=C1)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C25H18BrNO4/c26-20-8-11-22(12-9-20)31-15-19-3-1-2-18-14-21(10-13-23(18)19)27-24(28)16-4-6-17(7-5-16)25(29)30/h1-14H,15H2,(H,27,28)(H,29,30)
InChIKey
UZGKYJBCZYVUFG-UHFFFAOYSA-N
Compound name
4-[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.04193 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.04921 206.0
[M+Na]+ 498.03115 213.3
[M-H]- 474.03465 216.6
[M+NH4]+ 493.07575 216.6
[M+K]+ 514.00509 201.3
[M+H-H2O]+ 458.03919 202.0
[M+HCOO]- 520.04013 223.0
[M+CH3COO]- 534.05578 215.7
[M+Na-2H]- 496.01660 208.9
[M]+ 475.04138 224.6
[M]- 475.04248 224.6
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.