CID 704243

93515-26-5

Structural Information

Molecular Formula
C18H19NO6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC3=C(C=C2)OCO3)C(=O)OC
InChI
InChI=1S/C18H19NO6/c1-9-14(17(20)22-3)16(15(10(2)19-9)18(21)23-4)11-5-6-12-13(7-11)25-8-24-12/h5-7,16,19H,8H2,1-4H3
InChIKey
MPQJJXRGOXYEOP-UHFFFAOYSA-N
Compound name
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

345.12125 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12853 179.5
[M+Na]+ 368.11047 187.4
[M-H]- 344.11397 186.4
[M+NH4]+ 363.15507 191.2
[M+K]+ 384.08441 187.0
[M+H-H2O]+ 328.11851 172.5
[M+HCOO]- 390.11945 195.0
[M+CH3COO]- 404.13510 210.8
[M+Na-2H]- 366.09592 179.4
[M]+ 345.12070 184.5
[M]- 345.12180 184.5
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.