CID 496999

Chembl84236

Structural Information

Molecular Formula
C20H16N4O4S
SMILES
C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=N4
InChI
InChI=1S/C20H16N4O4S/c25-24(26)16-9-11-17(12-10-16)29(27,28)23-19-7-2-1-6-18(19)22-20(23)13-8-15-5-3-4-14-21-15/h1-7,9-12,14H,8,13H2
InChIKey
BAZFHTFKXGGOEW-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

408.08923 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09651 194.6
[M+Na]+ 431.07845 202.7
[M-H]- 407.08195 202.5
[M+NH4]+ 426.12305 202.8
[M+K]+ 447.05239 192.1
[M+H-H2O]+ 391.08649 188.7
[M+HCOO]- 453.08743 211.0
[M+CH3COO]- 467.10308 212.9
[M+Na-2H]- 429.06390 202.2
[M]+ 408.08868 197.2
[M]- 408.08978 197.2
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

patents stripe