CID 5114619

N-(4-butylphenyl)-4-nitrobenzamide

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CCCCC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N2O3/c1-2-3-4-13-5-9-15(10-6-13)18-17(20)14-7-11-16(12-8-14)19(21)22/h5-12H,2-4H2,1H3,(H,18,20)
InChIKey
LMFPMVSMYAKMJE-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

298.13174 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.139016 169.7
[M+Na]+ 321.120958 174.2
[M-H]- 297.124464 176.0
[M+NH4]+ 316.165563 183.3
[M+K]+ 337.094898 166.5
[M+H-H2O]+ 281.129000 165.8
[M+HCOO]- 343.129941 194.4
[M+CH3COO]- 357.145591 200.8
[M+Na-2H]- 319.106406 174.8
[M]+ 298.13119142 168.6
[M]- 298.13228858 168.6
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

patents stripe