CID 24209003

853330-01-5

Structural Information

Molecular Formula
C20H18N2O4
SMILES
C1=CC=C(C=C1)CNC(=O)CCC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H18N2O4/c23-20(21-14-15-5-2-1-3-6-15)12-10-18-9-11-19(26-18)16-7-4-8-17(13-16)22(24)25/h1-9,11,13H,10,12,14H2,(H,21,23)
InChIKey
APUSYDZJTSXBRZ-UHFFFAOYSA-N
Compound name
N-benzyl-3-[5-(3-nitrophenyl)furan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.12665 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 183.6
[M+Na]+ 373.11587 187.4
[M-H]- 349.11937 193.7
[M+NH4]+ 368.16047 194.9
[M+K]+ 389.08981 180.1
[M+H-H2O]+ 333.12391 178.8
[M+HCOO]- 395.12485 208.4
[M+CH3COO]- 409.14050 207.9
[M+Na-2H]- 371.10132 188.2
[M]+ 350.12610 183.5
[M]- 350.12720 183.5
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.