CID 45050978

Diethyl 4-(2-chloro-3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C19H22ClNO5
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)O)Cl)C(=O)OCC)C)C
InChI
InChI=1S/C19H22ClNO5/c1-5-25-18(23)14-10(3)21-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13(22)17(12)20/h7-9,16,21-22H,5-6H2,1-4H3
InChIKey
REZGQTNDWGKWBP-UHFFFAOYSA-N
Compound name
diethyl 4-(2-chloro-3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.11865 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12593 185.2
[M+Na]+ 402.10787 193.5
[M-H]- 378.11137 188.5
[M+NH4]+ 397.15247 196.0
[M+K]+ 418.08181 188.6
[M+H-H2O]+ 362.11591 178.2
[M+HCOO]- 424.11685 197.0
[M+CH3COO]- 438.13250 215.5
[M+Na-2H]- 400.09332 182.2
[M]+ 379.11810 190.6
[M]- 379.11920 190.6
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.