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

49
Patents

285.98712 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99440 148.9
[M+Na]+ 308.97634 158.1
[M-H]- 284.97984 148.3
[M+NH4]+ 304.02094 162.8
[M+K]+ 324.95028 151.4
[M+H-H2O]+ 268.98438 144.7
[M+HCOO]- 330.98532 163.3
[M+CH3COO]- 345.00097 187.7
[M+Na-2H]- 306.96179 156.5
[M]+ 285.98657 147.6
[M]- 285.98767 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