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]+ 327.133926 178.1
[M+Na]+ 349.115868 180.9
[M-H]- 325.119374 188.1
[M+NH4]+ 344.160473 192.1
[M+K]+ 365.089808 174.1
[M+H-H2O]+ 309.123910 174.9
[M+HCOO]- 371.124851 201.8
[M+CH3COO]- 385.140501 201.1
[M+Na-2H]- 347.101316 179.8
[M]+ 326.12610142 174.6
[M]- 326.12719858 174.6
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.