CID 3577238

Chembl382489

Structural Information

Molecular Formula
C18H12BrN3O4
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)C3=C(NC=N3)C(=O)O
InChI
InChI=1S/C18H12BrN3O4/c19-11-6-7-13(12(8-11)16(23)10-4-2-1-3-5-10)22-17(24)14-15(18(25)26)21-9-20-14/h1-9H,(H,20,21)(H,22,24)(H,25,26)
InChIKey
ZXRRAYIICGSFOX-UHFFFAOYSA-N
Compound name
4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

413.00113 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.00841 183.9
[M+Na]+ 435.99035 192.2
[M-H]- 411.99385 191.4
[M+NH4]+ 431.03495 194.8
[M+K]+ 451.96429 179.9
[M+H-H2O]+ 395.99839 180.9
[M+HCOO]- 457.99933 200.4
[M+CH3COO]- 472.01498 215.3
[M+Na-2H]- 433.97580 185.1
[M]+ 413.00058 200.6
[M]- 413.00168 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe