CID 5273338

4,6-dibromo-2-(2,4-dinitrophenyl)sulfanyl-1h-benzimidazole

Structural Information

Molecular Formula
C13H6Br2N4O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=NC3=C(N2)C=C(C=C3Br)Br
InChI
InChI=1S/C13H6Br2N4O4S/c14-6-3-8(15)12-9(4-6)16-13(17-12)24-11-2-1-7(18(20)21)5-10(11)19(22)23/h1-5H,(H,16,17)
InChIKey
NBTNOFBWWAENQV-UHFFFAOYSA-N
Compound name
4,6-dibromo-2-(2,4-dinitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.84766 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.85494 172.2
[M+Na]+ 494.83688 181.6
[M-H]- 470.84038 180.0
[M+NH4]+ 489.88148 184.2
[M+K]+ 510.81082 159.4
[M+H-H2O]+ 454.84492 184.4
[M+HCOO]- 516.84586 184.2
[M+CH3COO]- 530.86151 215.4
[M+Na-2H]- 492.82233 180.1
[M]+ 471.84711 206.4
[M]- 471.84821 206.4
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.