CID 11334953

2-(2-methoxy-ethoxymethyl)-6-trifluoromethyl-nicotinic acid

Structural Information

Molecular Formula
C11H12F3NO4
SMILES
COCCOCC1=C(C=CC(=N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H12F3NO4/c1-18-4-5-19-6-8-7(10(16)17)2-3-9(15-8)11(12,13)14/h2-3H,4-6H2,1H3,(H,16,17)
InChIKey
OOHPBGRAQNINBY-UHFFFAOYSA-N
Compound name
2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

279.07184 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07912 156.8
[M+Na]+ 302.06106 165.1
[M-H]- 278.06456 154.0
[M+NH4]+ 297.10566 170.9
[M+K]+ 318.03500 162.9
[M+H-H2O]+ 262.06910 147.6
[M+HCOO]- 324.07004 173.1
[M+CH3COO]- 338.08569 195.7
[M+Na-2H]- 300.04651 160.0
[M]+ 279.07129 157.1
[M]- 279.07239 157.1
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