PubChemLite - Bis(4-chlorophenyl)-methyl-[?] (C24H16Cl2N6)

Structural Information

Molecular Formula

SMILES

CC1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C24H16Cl2N6/c1-14-21-27-29-23(15-6-10-17(25)11-7-15)31(21)19-4-2-3-5-20(19)32-22(14)28-30-24(32)16-8-12-18(26)13-9-16/h2-14H,1H3

InChIKey

GXCLRWHVVGJXKL-UHFFFAOYSA-N

Compound name

3,11-bis(4-chlorophenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

Related CIDs

2D Structure

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]+	459.08864	209.2
[M+Na]+	481.07058	225.6
[M-H]-	457.07408	216.1
[M+NH4]+	476.11518	218.0
[M+K]+	497.04452	218.1
[M+H-H2O]+	441.07862	194.1
[M+HCOO]-	503.07956	215.8
[M+CH3COO]-	517.09521	217.8
[M+Na-2H]-	479.05603	209.4
[M]+	458.08081	213.8
[M]-	458.08191	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.08864

209.2

[M+Na]+

481.07058

225.6

[M-H]-

457.07408

216.1

[M+NH4]+

476.11518

218.0

[M+K]+

497.04452

218.1

[M+H-H2O]+

441.07862

194.1

[M+HCOO]-

503.07956

215.8

[M+CH3COO]-

517.09521

217.8

[M+Na-2H]-

479.05603

209.4

[M]+

458.08081

213.8

[M]-

458.08191

213.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bis(4-chlorophenyl)-methyl-[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe