CID 527328

Methyl 2-[3-(trifluoromethyl)anilino]nicotinate

Structural Information

Molecular Formula
C14H11F3N2O2
SMILES
COC(=O)C1=C(N=CC=C1)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C14H11F3N2O2/c1-21-13(20)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19)
InChIKey
GDDOBIMJBJFCTR-UHFFFAOYSA-N
Compound name
methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

296.07727 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08455 163.1
[M+Na]+ 319.06649 171.4
[M-H]- 295.06999 164.9
[M+NH4]+ 314.11109 176.6
[M+K]+ 335.04043 167.3
[M+H-H2O]+ 279.07453 152.2
[M+HCOO]- 341.07547 182.0
[M+CH3COO]- 355.09112 203.1
[M+Na-2H]- 317.05194 168.0
[M]+ 296.07672 160.3
[M]- 296.07782 160.3
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