CID 676060

Chembl434530

Structural Information

Molecular Formula
C13H12N2O4
SMILES
C1=CC=C(C=C1)CCNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O4/c16-13(11-6-7-12(19-11)15(17)18)14-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16)
InChIKey
SJKVNWXSVBJHHH-UHFFFAOYSA-N
Compound name
5-nitro-N-(2-phenylethyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

260.0797 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08698 157.4
[M+Na]+ 283.06892 162.5
[M-H]- 259.07242 164.8
[M+NH4]+ 278.11352 172.8
[M+K]+ 299.04286 157.1
[M+H-H2O]+ 243.07696 154.4
[M+HCOO]- 305.07790 183.5
[M+CH3COO]- 319.09355 189.6
[M+Na-2H]- 281.05437 164.2
[M]+ 260.07915 157.2
[M]- 260.08025 157.2
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

patents stripe