CID 49804931

6-methanesulfonyl-2-(pyridin-2-yl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C13H11N3O2S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)C3=CC=CC=N3
InChI
InChI=1S/C13H11N3O2S/c1-19(17,18)9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)
InChIKey
VZAAGGBNTMRUDW-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

273.0572 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06448 160.5
[M+Na]+ 296.04642 172.8
[M-H]- 272.04992 164.5
[M+NH4]+ 291.09102 175.8
[M+K]+ 312.02036 166.7
[M+H-H2O]+ 256.05446 153.2
[M+HCOO]- 318.05540 176.2
[M+CH3COO]- 332.07105 172.8
[M+Na-2H]- 294.03187 166.2
[M]+ 273.05665 164.1
[M]- 273.05775 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe