CID 521800

N-benzyl-2-nitroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

228.08987 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 148.1
[M+Na]+ 251.079088 153.6
[M-H]- 227.082594 154.7
[M+NH4]+ 246.123693 164.5
[M+K]+ 267.053028 146.2
[M+H-H2O]+ 211.087130 144.9
[M+HCOO]- 273.088071 174.9
[M+CH3COO]- 287.103721 186.4
[M+Na-2H]- 249.064536 157.2
[M]+ 228.08932142 145.4
[M]- 228.09041858 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