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

4
Patents

229.05887 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.066146 143.7
[M+Na]+ 252.048088 154.5
[M-H]- 228.051594 145.7
[M+NH4]+ 247.092693 159.5
[M+K]+ 268.022028 146.6
[M+H-H2O]+ 212.056130 136.6
[M+HCOO]- 274.057071 161.8
[M+CH3COO]- 288.072721 180.9
[M+Na-2H]- 250.033536 152.2
[M]+ 229.05832142 140.8
[M]- 229.05941858 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.