CID 87929249

Schembl6028784

Structural Information

Molecular Formula
C7H6F3NO4S
SMILES
COC1=NC=CC(=C1S(=O)(=O)O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO4S/c1-15-6-5(16(12,13)14)4(2-3-11-6)7(8,9)10/h2-3H,1H3,(H,12,13,14)
InChIKey
BLNUCTBWNWYMSQ-UHFFFAOYSA-N
Compound name
2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

4
Patents

256.99695 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.00423 146.0
[M+Na]+ 279.98617 156.5
[M-H]- 255.98967 144.0
[M+NH4]+ 275.03077 161.5
[M+K]+ 295.96011 153.4
[M+H-H2O]+ 239.99421 137.9
[M+HCOO]- 301.99515 158.0
[M+CH3COO]- 316.01080 186.4
[M+Na-2H]- 277.97162 150.3
[M]+ 256.99640 146.3
[M]- 256.99750 146.3
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.