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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.004226	146.0
[M+Na]+	279.986168	156.5
[M-H]-	255.989674	144.0
[M+NH4]+	275.030773	161.5
[M+K]+	295.960108	153.4
[M+H-H2O]+	239.994210	137.9
[M+HCOO]-	301.995151	158.0
[M+CH3COO]-	316.010801	186.4
[M+Na-2H]-	277.971616	150.3
[M]+	256.99640142	146.3
[M]-	256.99749858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe