CID 469163

Chembl22368

Structural Information

Molecular Formula
C14H8BrCl2N3O2
SMILES
C1=CC(=CC=C1CN2C3=CC(=C(C=C3N=C2Br)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H8BrCl2N3O2/c15-14-18-12-5-10(16)11(17)6-13(12)19(14)7-8-1-3-9(4-2-8)20(21)22/h1-6H,7H2
InChIKey
YONLRMDHVFPVDB-UHFFFAOYSA-N
Compound name
2-bromo-5,6-dichloro-1-[(4-nitrophenyl)methyl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.9177 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.92498 179.4
[M+Na]+ 421.90692 193.8
[M-H]- 397.91042 187.0
[M+NH4]+ 416.95152 195.4
[M+K]+ 437.88086 175.9
[M+H-H2O]+ 381.91496 182.3
[M+HCOO]- 443.91590 191.8
[M+CH3COO]- 457.93155 208.5
[M+Na-2H]- 419.89237 185.8
[M]+ 398.91715 202.7
[M]- 398.91825 202.7
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

No patent data available for this compound.