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

literature stripe

Patent stripe

patents stripe