CID 76286825

Sel24-b489

Structural Information

Molecular Formula
C15H18Br2N4O2
SMILES
CC(C)N1C2=CC(=C(C(=C2N=C1C3CCNCC3)[N+](=O)[O-])Br)Br
InChI
InChI=1S/C15H18Br2N4O2/c1-8(2)20-11-7-10(16)12(17)14(21(22)23)13(11)19-15(20)9-3-5-18-6-4-9/h7-9,18H,3-6H2,1-2H3
InChIKey
UOUBCIJIWDLRGM-UHFFFAOYSA-N
Compound name
5,6-dibromo-4-nitro-2-piperidin-4-yl-1-propan-2-ylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

40
Patents

443.97964 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.98692 180.3
[M+Na]+ 466.96886 188.7
[M-H]- 442.97236 186.2
[M+NH4]+ 462.01346 192.8
[M+K]+ 482.94280 169.9
[M+H-H2O]+ 426.97690 189.9
[M+HCOO]- 488.97784 190.5
[M+CH3COO]- 502.99349 219.0
[M+Na-2H]- 464.95431 183.7
[M]+ 443.97909 212.1
[M]- 443.98019 212.1
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