CID 497000

Chembl82613

Structural Information

Molecular Formula
C20H14Cl2N4O4S
SMILES
C1=CC=NC(=C1)CCC2=NC3=CC(=C(C=C3N2S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C20H14Cl2N4O4S/c21-16-11-18-19(12-17(16)22)25(20(24-18)9-4-13-3-1-2-10-23-13)31(29,30)15-7-5-14(6-8-15)26(27)28/h1-3,5-8,10-12H,4,9H2
InChIKey
IMVARIHUTSJODK-UHFFFAOYSA-N
Compound name
5,6-dichloro-1-(4-nitrophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

476.0113 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.01858 208.6
[M+Na]+ 499.00052 218.1
[M-H]- 475.00402 215.8
[M+NH4]+ 494.04512 215.7
[M+K]+ 514.97446 206.7
[M+H-H2O]+ 459.00856 203.6
[M+HCOO]- 521.00950 215.0
[M+CH3COO]- 535.02515 222.5
[M+Na-2H]- 496.98597 213.2
[M]+ 476.01075 215.3
[M]- 476.01185 215.3
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.