CID 591441

N-tert-butyl-4-nitrobenzamide

Structural Information

Molecular Formula
C11H14N2O3
SMILES
CC(C)(C)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)12-10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14)
InChIKey
FHLKNAGHERYTJV-UHFFFAOYSA-N
Compound name
N-tert-butyl-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

222.10045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.107726 147.2
[M+Na]+ 245.089668 153.2
[M-H]- 221.093174 151.1
[M+NH4]+ 240.134273 164.6
[M+K]+ 261.063608 147.9
[M+H-H2O]+ 205.097710 146.0
[M+HCOO]- 267.098651 171.3
[M+CH3COO]- 281.114301 185.1
[M+Na-2H]- 243.075116 154.9
[M]+ 222.09990142 145.8
[M]- 222.10099858 145.8
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