CID 7063878

2-(methanesulfonylmethyl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
CS(=O)(=O)CC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)
InChIKey
WCWTYTQSZZWNEW-UHFFFAOYSA-N
Compound name
2-(methylsulfonylmethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

210.0463 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 143.3
[M+Na]+ 233.03552 155.0
[M-H]- 209.03902 145.1
[M+NH4]+ 228.08012 162.7
[M+K]+ 249.00946 150.7
[M+H-H2O]+ 193.04356 137.7
[M+HCOO]- 255.04450 160.1
[M+CH3COO]- 269.06015 179.0
[M+Na-2H]- 231.02097 149.3
[M]+ 210.04575 147.2
[M]- 210.04685 147.2
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