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]+ 381.144476 190.2
[M+Na]+ 403.126418 196.3
[M-H]- 379.129924 198.9
[M+NH4]+ 398.171023 199.4
[M+K]+ 419.100358 188.8
[M+H-H2O]+ 363.134460 186.2
[M+HCOO]- 425.135401 208.9
[M+CH3COO]- 439.151051 214.1
[M+Na-2H]- 401.111866 189.4
[M]+ 380.13665142 190.2
[M]- 380.13774858 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

literature stripe

Patent stripe

No patent data available for this compound.