CID 129318729

2731709-45-6

Structural Information

Molecular Formula
C17H17F3N2O2
SMILES
CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)OC(C)C)C(F)(F)F
InChI
InChI=1S/C17H17F3N2O2/c1-10(2)24-16(23)12-6-5-9-21-15(12)22-14-8-4-7-13(11(14)3)17(18,19)20/h4-10H,1-3H3,(H,21,22)
InChIKey
JVTKBENZUOTMJR-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1242 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13148 176.7
[M+Na]+ 361.11342 184.2
[M-H]- 337.11692 178.4
[M+NH4]+ 356.15802 188.7
[M+K]+ 377.08736 180.1
[M+H-H2O]+ 321.12146 165.6
[M+HCOO]- 383.12240 193.5
[M+CH3COO]- 397.13805 214.2
[M+Na-2H]- 359.09887 178.1
[M]+ 338.12365 174.6
[M]- 338.12475 174.6
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.