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-nitropyridin-2-yl)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]+ 247.03832 147.8
[M+Na]+ 269.02026 156.3
[M-H]- 245.02376 151.0
[M+NH4]+ 264.06486 163.6
[M+K]+ 284.99420 150.1
[M+H-H2O]+ 229.02830 145.9
[M+HCOO]- 291.02924 166.6
[M+CH3COO]- 305.04489 182.9
[M+Na-2H]- 267.00571 154.9
[M]+ 246.03049 151.0
[M]- 246.03159 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