CID 91972125

1443049-84-0

Structural Information

Molecular Formula

C₂₇H₁₈ClN₃

SMILES

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC(=CC=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C27H18ClN3/c28-24-13-7-12-23(18-24)19-14-16-22(17-15-19)27-30-25(20-8-3-1-4-9-20)29-26(31-27)21-10-5-2-6-11-21/h1-18H

InChIKey

PGIGQFHBEHJSQN-UHFFFAOYSA-N

Compound name

2-[4-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 419.11893 Da
Monoisotopic Mass: 7.6
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]+	420.126206	204.9
[M+Na]+	442.108148	213.6
[M-H]-	418.111654	215.2
[M+NH4]+	437.152753	210.0
[M+K]+	458.082088	202.5
[M+H-H2O]+	402.116190	189.7
[M+HCOO]-	464.117131	218.5
[M+CH3COO]-	478.132781	212.8
[M+Na-2H]-	440.093596	209.1
[M]+	419.11838142	204.7
[M]-	419.11947858	204.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe