CID 796600

5-nitro-n-[(1s)-1-phenylethyl]furan-2-carboxamide

Structural Information

Molecular Formula
C13H12N2O4
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O4/c1-9(10-5-3-2-4-6-10)14-13(16)11-7-8-12(19-11)15(17)18/h2-9H,1H3,(H,14,16)/t9-/m0/s1
InChIKey
YVLORCVRBMUNQM-VIFPVBQESA-N
Compound name
5-nitro-N-[(1S)-1-phenylethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 157.5
[M+Na]+ 283.06892 162.3
[M-H]- 259.07242 165.0
[M+NH4]+ 278.11352 172.8
[M+K]+ 299.04286 157.5
[M+H-H2O]+ 243.07696 154.7
[M+HCOO]- 305.07790 182.6
[M+CH3COO]- 319.09355 190.4
[M+Na-2H]- 281.05437 163.1
[M]+ 260.07915 156.7
[M]- 260.08025 156.7
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.