CID 987131

79925-38-5

Structural Information

Molecular Formula
C19H21Cl2NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OCC)C)C
InChI
InChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13(20)17(12)21/h7-9,16,22H,5-6H2,1-4H3
InChIKey
BLLWOXSSRQPDAT-UHFFFAOYSA-N
Compound name
diethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

397.08478 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09206 186.2
[M+Na]+ 420.07400 195.6
[M-H]- 396.07750 190.2
[M+NH4]+ 415.11860 197.7
[M+K]+ 436.04794 189.6
[M+H-H2O]+ 380.08204 179.9
[M+HCOO]- 442.08298 194.5
[M+CH3COO]- 456.09863 219.5
[M+Na-2H]- 418.05945 183.1
[M]+ 397.08423 193.2
[M]- 397.08533 193.2
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