CID 209733

1-methyl-4-(5-trifluoromethyl-3-isoxazolyl)pyridinium chloride

Structural Information

Molecular Formula
C10H8F3N2O
SMILES
C[N+]1=CC=C(C=C1)C2=CC(=NO2)C(F)(F)F
InChI
InChI=1S/C10H8F3N2O/c1-15-4-2-7(3-5-15)8-6-9(14-16-8)10(11,12)13/h2-6H,1H3/q+1
InChIKey
VOHSJFYGXALBMJ-UHFFFAOYSA-N
Compound name
5-(1-methylpyridin-1-ium-4-yl)-3-(trifluoromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.05887 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06615 143.7
[M+Na]+ 252.04809 154.5
[M-H]- 228.05159 145.7
[M+NH4]+ 247.09269 159.5
[M+K]+ 268.02203 146.6
[M+H-H2O]+ 212.05613 136.6
[M+HCOO]- 274.05707 161.8
[M+CH3COO]- 288.07272 180.9
[M+Na-2H]- 250.03354 152.2
[M]+ 229.05832 140.8
[M]- 229.05942 140.8
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.