CID 45050928

Dimethyl 4-(4-(4-fluorophenyl)-2-thienyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C21H20FNO4S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CS2)C3=CC=C(C=C3)F)C(=O)OC
InChI
InChI=1S/C21H20FNO4S/c1-11-17(20(24)26-3)19(18(12(2)23-11)21(25)27-4)16-9-14(10-28-16)13-5-7-15(22)8-6-13/h5-10,19,23H,1-4H3
InChIKey
JNERXSYMDNURPF-UHFFFAOYSA-N
Compound name
dimethyl 4-[4-(4-fluorophenyl)thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1097 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11698 193.1
[M+Na]+ 424.09892 201.5
[M-H]- 400.10242 200.0
[M+NH4]+ 419.14352 204.8
[M+K]+ 440.07286 196.2
[M+H-H2O]+ 384.10696 184.5
[M+HCOO]- 446.10790 206.2
[M+CH3COO]- 460.12355 219.7
[M+Na-2H]- 422.08437 186.9
[M]+ 401.10915 196.9
[M]- 401.11025 196.9
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.