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]+ 259.03832 150.7
[M+Na]+ 281.02026 157.8
[M-H]- 257.02376 153.4
[M+NH4]+ 276.06486 165.7
[M+K]+ 296.99420 151.0
[M+H-H2O]+ 241.02830 149.0
[M+HCOO]- 303.02924 167.8
[M+CH3COO]- 317.04489 182.0
[M+Na-2H]- 279.00571 159.9
[M]+ 258.03049 151.8
[M]- 258.03159 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.