CID 45051370

853351-41-4

Structural Information

Molecular Formula
C18H18N2O4
SMILES
C1CCC(C1)NC(=O)/C=C/C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O4/c21-18(19-14-5-1-2-6-14)11-9-16-8-10-17(24-16)13-4-3-7-15(12-13)20(22)23/h3-4,7-12,14H,1-2,5-6H2,(H,19,21)/b11-9+
InChIKey
KPDWBIYGDMIREP-PKNBQFBNSA-N
Compound name
(E)-N-cyclopentyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12665 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 176.7
[M+Na]+ 349.11587 186.8
[M+NH4]+ 344.16047 183.4
[M+K]+ 365.08981 187.1
[M-H]- 325.11937 183.5
[M+Na-2H]- 347.10132 182.0
[M]+ 326.12610 179.6
[M]- 326.12720 179.6
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.