CID 163662

3,5-pyridinedicarboxylic acid, 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-, dimethyl ester

Structural Information

Molecular Formula
C15H16F5NO4
SMILES
CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)(F)F)C(F)F)C(=O)OC
InChI
InChI=1S/C15H16F5NO4/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
InChIKey
ZQOKGFJVSMHJSW-UHFFFAOYSA-N
Compound name
dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

369.09995 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10723 175.9
[M+Na]+ 392.08917 184.7
[M-H]- 368.09267 172.3
[M+NH4]+ 387.13377 187.4
[M+K]+ 408.06311 182.7
[M+H-H2O]+ 352.09721 165.2
[M+HCOO]- 414.09815 187.6
[M+CH3COO]- 428.11380 218.7
[M+Na-2H]- 390.07462 171.9
[M]+ 369.09940 175.2
[M]- 369.10050 175.2
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