CID 2920606

N-(4-methoxybenzyl)-2-nitroaniline

Structural Information

Molecular Formula
C14H14N2O3
SMILES
COC1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O3/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18/h2-9,15H,10H2,1H3
InChIKey
KLPVHDQLXCJUOA-UHFFFAOYSA-N
Compound name
N-[(4-methoxyphenyl)methyl]-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

58
Patents

258.10043 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 156.2
[M+Na]+ 281.08965 162.0
[M-H]- 257.09315 162.9
[M+NH4]+ 276.13425 171.6
[M+K]+ 297.06359 154.9
[M+H-H2O]+ 241.09769 152.6
[M+HCOO]- 303.09863 182.8
[M+CH3COO]- 317.11428 192.6
[M+Na-2H]- 279.07510 164.1
[M]+ 258.09988 155.5
[M]- 258.10098 155.5
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