CID 3042518

59880-30-7

Structural Information

Molecular Formula
C20H22ClNO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)Cl)C(=O)OCC=C)C)C
InChI
InChI=1S/C20H22ClNO4/c1-5-10-26-20(24)17-13(4)22-12(3)16(19(23)25-6-2)18(17)14-8-7-9-15(21)11-14/h5,7-9,11,18,22H,1,6,10H2,2-4H3
InChIKey
SQHLPODDCBUCNW-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

375.12375 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13103 186.1
[M+Na]+ 398.11297 194.1
[M-H]- 374.11647 190.2
[M+NH4]+ 393.15757 197.5
[M+K]+ 414.08691 188.2
[M+H-H2O]+ 358.12101 178.6
[M+HCOO]- 420.12195 199.1
[M+CH3COO]- 434.13760 216.4
[M+Na-2H]- 396.09842 183.6
[M]+ 375.12320 191.0
[M]- 375.12430 191.0
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

patents stripe