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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	274.064476	160.5
[M+Na]+	296.046418	172.8
[M-H]-	272.049924	164.5
[M+NH4]+	291.091023	175.8
[M+K]+	312.020358	166.7
[M+H-H2O]+	256.054460	153.2
[M+HCOO]-	318.055401	176.2
[M+CH3COO]-	332.071051	172.8
[M+Na-2H]-	294.031866	166.2
[M]+	273.05665142	164.1
[M]-	273.05774858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe