CID 4482355

4-nitrodibenzylamine

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

C1=CC=C(C=C1)CNCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H14N2O2/c17-16(18)14-8-6-13(7-9-14)11-15-10-12-4-2-1-3-5-12/h1-9,15H,10-11H2

InChIKey

KONOGIFSMBLJOH-UHFFFAOYSA-N

Compound name

N-[(4-nitrophenyl)methyl]-1-phenylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 242.10553 Da
Monoisotopic Mass: 3.1
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	158.0
[M-H]-	241.098254	159.3
[M+NH4]+	260.139353	168.7
[M+K]+	281.068688	150.3
[M+H-H2O]+	225.102790	149.5
[M+HCOO]-	287.103731	179.3
[M+CH3COO]-	301.119381	189.5
[M+Na-2H]-	263.080196	161.4
[M]+	242.10498142	150.5
[M]-	242.10607858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe