CID 67997697

5-bromo-3-methyl-2-(methylsulfonyl)pyridine

Structural Information

Molecular Formula
C7H8BrNO2S
SMILES
CC1=CC(=CN=C1S(=O)(=O)C)Br
InChI
InChI=1S/C7H8BrNO2S/c1-5-3-6(8)4-9-7(5)12(2,10)11/h3-4H,1-2H3
InChIKey
BIGLYKUCDVZBLW-UHFFFAOYSA-N
Compound name
5-bromo-3-methyl-2-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

248.9459 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.95318 132.5
[M+Na]+ 271.93512 146.9
[M-H]- 247.93862 138.8
[M+NH4]+ 266.97972 153.4
[M+K]+ 287.90906 135.4
[M+H-H2O]+ 231.94316 133.2
[M+HCOO]- 293.94410 148.5
[M+CH3COO]- 307.95975 187.0
[M+Na-2H]- 269.92057 139.7
[M]+ 248.94535 154.6
[M]- 248.94645 154.6
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