CID 45158822

155377-05-2

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
COC(=O)C1=NC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c1-14-7(13)5-3-2-4-6(12-5)8(9,10)11/h2-4H,1H3
InChIKey
AYABEJGGSWJVPN-UHFFFAOYSA-N
Compound name
methyl 6-(trifluoromethyl)pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

363
Patents

205.03506 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04234 136.9
[M+Na]+ 228.02428 146.4
[M-H]- 204.02778 135.8
[M+NH4]+ 223.06888 154.8
[M+K]+ 243.99822 144.7
[M+H-H2O]+ 188.03232 128.3
[M+HCOO]- 250.03326 155.4
[M+CH3COO]- 264.04891 183.3
[M+Na-2H]- 226.00973 142.8
[M]+ 205.03451 134.7
[M]- 205.03561 134.7
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