CID 5273332

5-bromo-2-(3,5-dinitrophenyl)sulfanyl-1h-benzimidazole

Structural Information

Molecular Formula
C13H7BrN4O4S
SMILES
C1=CC2=C(C=C1Br)NC(=N2)SC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H7BrN4O4S/c14-7-1-2-11-12(3-7)16-13(15-11)23-10-5-8(17(19)20)4-9(6-10)18(21)22/h1-6H,(H,15,16)
InChIKey
FXEWGKFFCZGKCN-UHFFFAOYSA-N
Compound name
6-bromo-2-(3,5-dinitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.93713 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.94441 171.8
[M+Na]+ 416.92635 181.8
[M-H]- 392.92985 179.2
[M+NH4]+ 411.97095 184.8
[M+K]+ 432.90029 161.3
[M+H-H2O]+ 376.93439 177.7
[M+HCOO]- 438.93533 188.2
[M+CH3COO]- 452.95098 200.4
[M+Na-2H]- 414.91180 181.1
[M]+ 393.93658 189.5
[M]- 393.93768 189.5
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.