CID 45051316

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

Structural Information

Molecular Formula
C21H22BrNO4S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C3=CC=CC=C3S2)Br)C(=O)OCC)C)C
InChI
InChI=1S/C21H22BrNO4S/c1-5-26-20(24)15-11(3)23-12(4)16(21(25)27-6-2)17(15)19-18(22)13-9-7-8-10-14(13)28-19/h7-10,17,23H,5-6H2,1-4H3
InChIKey
AONKTMJWKMQBEI-UHFFFAOYSA-N
Compound name
diethyl 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

463.0453 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.05258 194.9
[M+Na]+ 486.03452 206.7
[M-H]- 462.03802 203.2
[M+NH4]+ 481.07912 209.6
[M+K]+ 502.00846 194.1
[M+H-H2O]+ 446.04256 194.3
[M+HCOO]- 508.04350 206.8
[M+CH3COO]- 522.05915 225.7
[M+Na-2H]- 484.01997 193.0
[M]+ 463.04475 220.5
[M]- 463.04585 220.5
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.