CID 497008

Chembl327870

Structural Information

Molecular Formula
C16H13N3O6S
SMILES
CCOC(=O)C1=NC2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O6S/c1-2-25-16(20)15-17-13-5-3-4-6-14(13)18(15)26(23,24)12-9-7-11(8-10-12)19(21)22/h3-10H,2H2,1H3
InChIKey
DZZGLTGCMBWSOS-UHFFFAOYSA-N
Compound name
ethyl 1-(4-nitrophenyl)sulfonylbenzimidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.05252 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05980 183.3
[M+Na]+ 398.04174 191.5
[M-H]- 374.04524 189.7
[M+NH4]+ 393.08634 194.5
[M+K]+ 414.01568 183.6
[M+H-H2O]+ 358.04978 179.6
[M+HCOO]- 420.05072 200.7
[M+CH3COO]- 434.06637 205.3
[M+Na-2H]- 396.02719 190.2
[M]+ 375.05197 188.3
[M]- 375.05307 188.3
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.