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
4
Annotation Hits

0
References

3
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

literature stripe

Patent stripe

patents stripe