CID 5889461

853351-08-3

Structural Information

Molecular Formula
C18H18N2O4
SMILES
C1CCN(CC1)C(=O)/C=C/C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O4/c21-18(19-11-2-1-3-12-19)10-8-16-7-9-17(24-16)14-5-4-6-15(13-14)20(22)23/h4-10,13H,1-3,11-12H2/b10-8+
InChIKey
DGAFVAKVFXOKOX-CSKARUKUSA-N
Compound name
(E)-3-[5-(3-nitrophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.12665 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 177.5
[M+Na]+ 349.11587 180.6
[M-H]- 325.11937 185.7
[M+NH4]+ 344.16047 188.6
[M+K]+ 365.08981 173.5
[M+H-H2O]+ 309.12391 172.8
[M+HCOO]- 371.12485 196.8
[M+CH3COO]- 385.14050 199.3
[M+Na-2H]- 347.10132 179.9
[M]+ 326.12610 172.9
[M]- 326.12720 172.9
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.