CID 44153796

Einecs 285-831-9

Structural Information

Molecular Formula
C9H10N2O5S
SMILES
C[N+](C(=O)CC=O)([O-])S(=O)(=O)C1=CC=NC=C1
InChI
InChI=1S/C9H10N2O5S/c1-11(14,9(13)4-7-12)17(15,16)8-2-5-10-6-3-8/h2-3,5-7H,4H2,1H3
InChIKey
RHDNYAFDXJOCBA-UHFFFAOYSA-N
Compound name
N-methyl-1,3-dioxo-N-pyridin-4-ylsulfonylpropan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.03104 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.038316 150.7
[M+Na]+ 281.020258 157.8
[M-H]- 257.023764 153.4
[M+NH4]+ 276.064863 165.7
[M+K]+ 296.994198 151.0
[M+H-H2O]+ 241.028300 149.0
[M+HCOO]- 303.029241 167.8
[M+CH3COO]- 317.044891 182.0
[M+Na-2H]- 279.005706 159.9
[M]+ 258.03049142 151.8
[M]- 258.03158858 151.8
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

No patent data available for this compound.