CID 3071027

87240-31-1

Structural Information

Molecular Formula
C18H19F2NO4S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2SC(F)F)C(=O)OC
InChI
InChI=1S/C18H19F2NO4S/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,15,18,21H,1-4H3
InChIKey
SXDFGSZLXVWKIJ-UHFFFAOYSA-N
Compound name
dimethyl 4-[2-(difluoromethylsulfanyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

383.10028 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10756 184.5
[M+Na]+ 406.08950 191.6
[M-H]- 382.09300 186.0
[M+NH4]+ 401.13410 194.9
[M+K]+ 422.06344 187.0
[M+H-H2O]+ 366.09754 174.8
[M+HCOO]- 428.09848 194.0
[M+CH3COO]- 442.11413 217.4
[M+Na-2H]- 404.07495 178.9
[M]+ 383.09973 186.7
[M]- 383.10083 186.7
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