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

4
Patents

298.13174 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 169.7
[M+Na]+ 321.12096 174.2
[M-H]- 297.12446 176.0
[M+NH4]+ 316.16556 183.3
[M+K]+ 337.09490 166.5
[M+H-H2O]+ 281.12900 165.8
[M+HCOO]- 343.12994 194.4
[M+CH3COO]- 357.14559 200.8
[M+Na-2H]- 319.10641 174.8
[M]+ 298.13119 168.6
[M]- 298.13229 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