CID 497007

Chembl313861

Structural Information

Molecular Formula
C15H11N3O6S
SMILES
COC(=O)C1=NC2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O6S/c1-24-15(19)14-16-12-4-2-3-5-13(12)17(14)25(22,23)11-8-6-10(7-9-11)18(20)21/h2-9H,1H3
InChIKey
BDALQQGMPGFMMC-UHFFFAOYSA-N
Compound name
methyl 1-(4-nitrophenyl)sulfonylbenzimidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.03687 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.04415 178.7
[M+Na]+ 384.02609 187.3
[M-H]- 360.02959 185.3
[M+NH4]+ 379.07069 190.5
[M+K]+ 400.00003 179.7
[M+H-H2O]+ 344.03413 175.2
[M+HCOO]- 406.03507 196.4
[M+CH3COO]- 420.05072 202.4
[M+Na-2H]- 382.01154 186.1
[M]+ 361.03632 183.4
[M]- 361.03742 183.4
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.