CID 84342

N-benzyl-4-nitroaniline

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1=CC=C(C=C1)CNC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O2/c16-15(17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKey
QBSRKOBMKFOHOS-UHFFFAOYSA-N
Compound name
N-benzyl-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

228.08987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 148.1
[M+Na]+ 251.07909 153.6
[M-H]- 227.08259 154.7
[M+NH4]+ 246.12369 164.5
[M+K]+ 267.05303 146.2
[M+H-H2O]+ 211.08713 144.9
[M+HCOO]- 273.08807 174.9
[M+CH3COO]- 287.10372 186.4
[M+Na-2H]- 249.06454 157.2
[M]+ 228.08932 145.4
[M]- 228.09042 145.4
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