CID 982762

Dimethyl 4-[5-(4-bromophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C21H20BrNO5
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(O2)C3=CC=C(C=C3)Br)C(=O)OC
InChI
InChI=1S/C21H20BrNO5/c1-11-17(20(24)26-3)19(18(12(2)23-11)21(25)27-4)16-10-9-15(28-16)13-5-7-14(22)8-6-13/h5-10,19,23H,1-4H3
InChIKey
JDSMMEMDXSEYKQ-UHFFFAOYSA-N
Compound name
dimethyl 4-[5-(4-bromophenyl)furan-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

445.0525 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05978 197.9
[M+Na]+ 468.04172 208.2
[M-H]- 444.04522 208.7
[M+NH4]+ 463.08632 209.7
[M+K]+ 484.01566 198.1
[M+H-H2O]+ 428.04976 195.7
[M+HCOO]- 490.05070 213.7
[M+CH3COO]- 504.06635 223.6
[M+Na-2H]- 466.02717 195.9
[M]+ 445.05195 220.3
[M]- 445.05305 220.3
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.