CID 1345511

1,1'-(2,6-dimethyl-4-(5-(2-nitrophenyl)furan-2-yl)-1,4-dihydropyridine-3,5-diyl)diethanone

Structural Information

Molecular Formula
C21H20N2O5
SMILES
CC1=C(C(C(=C(N1)C)C(=O)C)C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C21H20N2O5/c1-11-19(13(3)24)21(20(14(4)25)12(2)22-11)18-10-9-17(28-18)15-7-5-6-8-16(15)23(26)27/h5-10,21-22H,1-4H3
InChIKey
MAGIPWLHIOMHIJ-UHFFFAOYSA-N
Compound name
1-[5-acetyl-2,6-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-1,4-dihydropyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

380.1372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14448 190.2
[M+Na]+ 403.12642 196.3
[M-H]- 379.12992 198.9
[M+NH4]+ 398.17102 199.4
[M+K]+ 419.10036 188.8
[M+H-H2O]+ 363.13446 186.2
[M+HCOO]- 425.13540 208.9
[M+CH3COO]- 439.15105 214.1
[M+Na-2H]- 401.11187 189.4
[M]+ 380.13665 190.2
[M]- 380.13775 190.2
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.