CID 497003

Chembl330098

Structural Information

Molecular Formula
C20H15N5O6S
SMILES
C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])CCC4=CC=CC=N4
InChI
InChI=1S/C20H15N5O6S/c26-24(27)15-9-10-19(18(13-15)25(28)29)32(30,31)23-17-7-2-1-6-16(17)22-20(23)11-8-14-5-3-4-12-21-14/h1-7,9-10,12-13H,8,11H2
InChIKey
UPXAUIJOYSWNPM-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.0743 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08158 203.8
[M+Na]+ 476.06352 208.6
[M-H]- 452.06702 211.6
[M+NH4]+ 471.10812 208.4
[M+K]+ 492.03746 194.8
[M+H-H2O]+ 436.07156 201.5
[M+HCOO]- 498.07250 219.8
[M+CH3COO]- 512.08815 215.7
[M+Na-2H]- 474.04897 214.2
[M]+ 453.07375 203.6
[M]- 453.07485 203.6
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.