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]+ 188.03760 135.4
[M+Na]+ 210.01954 144.7
[M-H]- 186.02304 137.3
[M+NH4]+ 205.06414 153.5
[M+K]+ 225.99348 137.3
[M+H-H2O]+ 170.02758 134.6
[M+HCOO]- 232.02852 152.7
[M+CH3COO]- 246.04417 167.5
[M+Na-2H]- 208.00499 143.0
[M]+ 187.02977 135.7
[M]- 187.03087 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