CID 303526

2-methanesulfonyl-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
CS(=O)(=O)C1=NC2=CC=CC=C2N1
InChI
InChI=1S/C8H8N2O2S/c1-13(11,12)8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
InChIKey
LEEMFGGMWJGRQO-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

84
Patents

196.03065 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.037926 138.8
[M+Na]+ 219.019868 151.0
[M-H]- 195.023374 140.8
[M+NH4]+ 214.064473 158.8
[M+K]+ 234.993808 146.9
[M+H-H2O]+ 179.027910 133.4
[M+HCOO]- 241.028851 156.0
[M+CH3COO]- 255.044501 176.0
[M+Na-2H]- 217.005316 145.3
[M]+ 196.03010142 142.3
[M]- 196.03119858 142.3
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