CID 726130

73257-48-4

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=CC=C(C=C1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
InChI
InChI=1S/C18H21NO4/c1-10-6-8-13(9-7-10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3
InChIKey
KUTGAPTWYPKOSN-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

315.14706 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 173.0
[M+Na]+ 338.13628 180.9
[M-H]- 314.13978 177.7
[M+NH4]+ 333.18088 186.1
[M+K]+ 354.11022 177.7
[M+H-H2O]+ 298.14432 165.1
[M+HCOO]- 360.14526 191.0
[M+CH3COO]- 374.16091 207.7
[M+Na-2H]- 336.12173 171.9
[M]+ 315.14651 175.8
[M]- 315.14761 175.8
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