CID 772637

4-tert-butyl-n-(3-nitrophenyl)benzamide

Structural Information

Molecular Formula
C17H18N2O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N2O3/c1-17(2,3)13-9-7-12(8-10-13)16(20)18-14-5-4-6-15(11-14)19(21)22/h4-11H,1-3H3,(H,18,20)
InChIKey
PWGMEYDBPPCPMQ-UHFFFAOYSA-N
Compound name
4-tert-butyl-N-(3-nitrophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
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 168.3
[M+Na]+ 321.120958 173.5
[M-H]- 297.124464 175.1
[M+NH4]+ 316.165563 182.3
[M+K]+ 337.094898 166.3
[M+H-H2O]+ 281.129000 165.2
[M+HCOO]- 343.129941 191.6
[M+CH3COO]- 357.145591 200.3
[M+Na-2H]- 319.106406 174.9
[M]+ 298.13119142 166.8
[M]- 298.13228858 166.8
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