CID 3467784

3,5-bis(p-tolyl)-4-nitrobiphenyl

Structural Information

Molecular Formula

C₂₆H₂₁NO₂

SMILES

CC1=CC=C(C=C1)C2=CC(=CC(=C2[N+](=O)[O-])C3=CC=C(C=C3)C)C4=CC=CC=C4

InChI

InChI=1S/C26H21NO2/c1-18-8-12-21(13-9-18)24-16-23(20-6-4-3-5-7-20)17-25(26(24)27(28)29)22-14-10-19(2)11-15-22/h3-17H,1-2H3

InChIKey

NKPSJHUHKXJFIW-UHFFFAOYSA-N

Compound name

1,3-bis(4-methylphenyl)-2-nitro-5-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 379.15723 Da
Monoisotopic Mass: 7.4
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]+	380.164506	195.5
[M+Na]+	402.146448	201.4
[M-H]-	378.149954	207.9
[M+NH4]+	397.191053	205.4
[M+K]+	418.120388	190.5
[M+H-H2O]+	362.154490	188.3
[M+HCOO]-	424.155431	218.4
[M+CH3COO]-	438.171081	217.4
[M+Na-2H]-	400.131896	198.6
[M]+	379.15668142	193.6
[M]-	379.15777858	193.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe