CID 3468981

Pyridine, 2-[(methylsulfonyl)methyl]-, 1-oxide

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CS(=O)(=O)CC1=CC=CC=[N+]1[O-]
InChI
InChI=1S/C7H9NO3S/c1-12(10,11)6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKey
NXYIHNJEDRYUOL-UHFFFAOYSA-N
Compound name
2-(methylsulfonylmethyl)-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

187.03032 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.037596 135.4
[M+Na]+ 210.019538 144.7
[M-H]- 186.023044 137.3
[M+NH4]+ 205.064143 153.5
[M+K]+ 225.993478 137.3
[M+H-H2O]+ 170.027580 134.6
[M+HCOO]- 232.028521 152.7
[M+CH3COO]- 246.044171 167.5
[M+Na-2H]- 208.004986 143.0
[M]+ 187.02977142 135.7
[M]- 187.03086858 135.7
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