CID 3378865

3,5-dimethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C17H17Cl2NO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl)C(=O)OC
InChI
InChI=1S/C17H17Cl2NO4/c1-8-12(16(21)23-3)14(10-6-5-7-11(18)15(10)19)13(9(2)20-8)17(22)24-4/h5-7,14,20H,1-4H3
InChIKey
VEACAIASCBTOFS-UHFFFAOYSA-N
Compound name
dimethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

369.05347 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06075 177.1
[M+Na]+ 392.04269 187.3
[M-H]- 368.04619 181.5
[M+NH4]+ 387.08729 189.7
[M+K]+ 408.01663 181.7
[M+H-H2O]+ 352.05073 171.2
[M+HCOO]- 414.05167 186.0
[M+CH3COO]- 428.06732 213.7
[M+Na-2H]- 390.02814 175.0
[M]+ 369.05292 183.4
[M]- 369.05402 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe