CID 45051315

Dimethyl 4-(3-bromo-1-benzothien-2-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C19H18BrNO4S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C3=CC=CC=C3S2)Br)C(=O)OC
InChI
InChI=1S/C19H18BrNO4S/c1-9-13(18(22)24-3)15(14(10(2)21-9)19(23)25-4)17-16(20)11-7-5-6-8-12(11)26-17/h5-8,15,21H,1-4H3
InChIKey
LEVIMJHGENMODR-UHFFFAOYSA-N
Compound name
dimethyl 4-(3-bromo-1-benzothiophen-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

435.01398 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02126 186.1
[M+Na]+ 458.00320 198.8
[M-H]- 434.00670 194.8
[M+NH4]+ 453.04780 201.9
[M+K]+ 473.97714 186.6
[M+H-H2O]+ 418.01124 185.9
[M+HCOO]- 480.01218 198.6
[M+CH3COO]- 494.02783 220.4
[M+Na-2H]- 455.98865 185.1
[M]+ 435.01343 211.1
[M]- 435.01453 211.1
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.