CID 16095896

368890-13-5

Structural Information

Molecular Formula
C8H10N2O5S
SMILES
CC1=C(C=CN=C1COS(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O5S/c1-6-7(5-15-16(2,13)14)9-4-3-8(6)10(11)12/h3-4H,5H2,1-2H3
InChIKey
IGPOLZBYLRRFEU-UHFFFAOYSA-N
Compound name
(3-methyl-4-nitro-2-pyridinyl)methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

246.03104 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.038316 147.8
[M+Na]+ 269.020258 156.3
[M-H]- 245.023764 151.0
[M+NH4]+ 264.064863 163.6
[M+K]+ 284.994198 150.1
[M+H-H2O]+ 229.028300 145.9
[M+HCOO]- 291.029241 166.6
[M+CH3COO]- 305.044891 182.9
[M+Na-2H]- 267.005706 154.9
[M]+ 246.03049142 151.0
[M]- 246.03158858 151.0
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