CID 89879837

1476762-59-0

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
COC(=O)C1=CNC(=O)C(=C1)C(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c1-15-7(14)4-2-5(8(9,10)11)6(13)12-3-4/h2-3H,1H3,(H,12,13)
InChIKey
ZHQOFHIEYMYCEK-UHFFFAOYSA-N
Compound name
methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

221.02998 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 139.0
[M+Na]+ 244.019198 149.2
[M-H]- 220.022704 136.9
[M+NH4]+ 239.063803 155.7
[M+K]+ 259.993138 146.5
[M+H-H2O]+ 204.027240 130.8
[M+HCOO]- 266.028181 156.4
[M+CH3COO]- 280.043831 183.2
[M+Na-2H]- 242.004646 143.7
[M]+ 221.02943142 136.0
[M]- 221.03052858 136.0
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

patents stripe