CID 3069485

3,5-pyridinedicarboxylic acid, 1,4-dihydro-4-(o-((difluoromethyl)sulfonyl)phenyl)-2,6-dimethyl-, dimethyl ester

Structural Information

Molecular Formula
C18H19F2NO6S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2S(=O)(=O)C(F)F)C(=O)OC
InChI
InChI=1S/C18H19F2NO6S/c1-9-13(16(22)26-3)15(14(10(2)21-9)17(23)27-4)11-7-5-6-8-12(11)28(24,25)18(19)20/h5-8,15,18,21H,1-4H3
InChIKey
INGJKWQSKFALNA-UHFFFAOYSA-N
Compound name
dimethyl 4-[2-(difluoromethylsulfonyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.09012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09740 188.4
[M+Na]+ 438.07934 195.6
[M-H]- 414.08284 190.1
[M+NH4]+ 433.12394 197.1
[M+K]+ 454.05328 192.0
[M+H-H2O]+ 398.08738 179.1
[M+HCOO]- 460.08832 197.1
[M+CH3COO]- 474.10397 220.9
[M+Na-2H]- 436.06479 184.7
[M]+ 415.08957 191.5
[M]- 415.09067 191.5
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.