CID 497010

Chembl89991

Structural Information

Molecular Formula
C15H9Cl2N3O6S
SMILES
COC(=O)C1=NC2=CC(=C(C=C2N1S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C15H9Cl2N3O6S/c1-26-15(21)14-18-12-6-10(16)11(17)7-13(12)19(14)27(24,25)9-4-2-8(3-5-9)20(22)23/h2-7H,1H3
InChIKey
XRKMKEBQTICXJN-UHFFFAOYSA-N
Compound name
methyl 5,6-dichloro-1-(4-nitrophenyl)sulfonylbenzimidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.95892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.96620 190.9
[M+Na]+ 451.94814 201.0
[M-H]- 427.95164 197.2
[M+NH4]+ 446.99274 201.7
[M+K]+ 467.92208 192.2
[M+H-H2O]+ 411.95618 189.3
[M+HCOO]- 473.95712 198.8
[M+CH3COO]- 487.97277 212.5
[M+Na-2H]- 449.93359 195.8
[M]+ 428.95837 199.6
[M]- 428.95947 199.6
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.