CID 292570

N-(3-nitrophenyl)-4-methylbenzylamine

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

CC1=CC=C(C=C1)CNC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H14N2O2/c1-11-5-7-12(8-6-11)10-15-13-3-2-4-14(9-13)16(17)18/h2-9,15H,10H2,1H3

InChIKey

ANVKUDDLGAYXIW-UHFFFAOYSA-N

Compound name

N-[(4-methylphenyl)methyl]-3-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 242.10553 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.112806	152.9
[M+Na]+	265.094748	158.9
[M-H]-	241.098254	159.7
[M+NH4]+	260.139353	169.1
[M+K]+	281.068688	151.3
[M+H-H2O]+	225.102790	149.7
[M+HCOO]-	287.103731	179.4
[M+CH3COO]-	301.119381	190.5
[M+Na-2H]-	263.080196	160.8
[M]+	242.10498142	151.0
[M]-	242.10607858	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.