CID 10902193

6-methyl-2-nitro-3-pyridyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C7H5F3N2O5S
SMILES
CC1=NC(=C(C=C1)OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5F3N2O5S/c1-4-2-3-5(6(11-4)12(13)14)17-18(15,16)7(8,9)10/h2-3H,1H3
InChIKey
TZAHUIAESWUDID-UHFFFAOYSA-N
Compound name
(6-methyl-2-nitro-3-pyridinyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

285.98712 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.994396 148.9
[M+Na]+ 308.976338 158.1
[M-H]- 284.979844 148.3
[M+NH4]+ 304.020943 162.8
[M+K]+ 324.950278 151.4
[M+H-H2O]+ 268.984380 144.7
[M+HCOO]- 330.985321 163.3
[M+CH3COO]- 345.000971 187.7
[M+Na-2H]- 306.961786 156.5
[M]+ 285.98657142 147.6
[M]- 285.98766858 147.6
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