CID 347929

N-butyl-4-nitrobenzamide

Structural Information

Molecular Formula
C11H14N2O3
SMILES
CCCCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O3/c1-2-3-8-12-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKey
ZPYLRHGQFFDNOH-UHFFFAOYSA-N
Compound name
N-butyl-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

222.10045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.10773 148.6
[M+Na]+ 245.08967 154.0
[M-H]- 221.09317 152.0
[M+NH4]+ 240.13427 165.7
[M+K]+ 261.06361 148.1
[M+H-H2O]+ 205.09771 146.5
[M+HCOO]- 267.09865 174.1
[M+CH3COO]- 281.11430 185.7
[M+Na-2H]- 243.07512 154.9
[M]+ 222.09990 147.6
[M]- 222.10100 147.6
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