CID 79877091

2-[(2,2,2-trifluoroethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C9H6F6N2O2
SMILES
C1=CC(=NC(=C1C(=O)O)NCC(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H6F6N2O2/c10-8(11,12)3-16-6-4(7(18)19)1-2-5(17-6)9(13,14)15/h1-2H,3H2,(H,16,17)(H,18,19)
InChIKey
VWPVEMDXWFZCHL-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03336 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04064 154.1
[M+Na]+ 311.02258 163.3
[M-H]- 287.02608 148.0
[M+NH4]+ 306.06718 167.5
[M+K]+ 326.99652 159.5
[M+H-H2O]+ 271.03062 143.1
[M+HCOO]- 333.03156 166.8
[M+CH3COO]- 347.04721 199.0
[M+Na-2H]- 309.00803 157.6
[M]+ 288.03281 145.5
[M]- 288.03391 145.5
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.