PubChemLite - Chembl467329 (C25H18Cl2N6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC2=NC(=C(C=C2C3=NNC(=O)N31)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)C#N)Cl

InChI

InChI=1S/C25H18Cl2N6O/c1-25(2,3)23-30-21-18(22-31-32-24(34)33(22)23)11-17(14-5-7-15(26)8-6-14)20(29-21)16-9-4-13(12-28)10-19(16)27/h4-11H,1-3H3,(H,32,34)

InChIKey

CSEQBOCMDXHKIF-UHFFFAOYSA-N

Compound name

4-[7-tert-butyl-12-(4-chlorophenyl)-5-oxo-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-11-yl]-3-chlorobenzonitrile

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]+	489.09920	223.6
[M+Na]+	511.08114	238.3
[M-H]-	487.08464	224.4
[M+NH4]+	506.12574	227.4
[M+K]+	527.05508	225.0
[M+H-H2O]+	471.08918	204.5
[M+HCOO]-	533.09012	224.1
[M+CH3COO]-	547.10577	228.3
[M+Na-2H]-	509.06659	222.9
[M]+	488.09137	223.3
[M]-	488.09247	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.09920

223.6

[M+Na]+

511.08114

238.3

[M-H]-

487.08464

224.4

[M+NH4]+

506.12574

227.4

[M+K]+

527.05508

225.0

[M+H-H2O]+

471.08918

204.5

[M+HCOO]-

533.09012

224.1

[M+CH3COO]-

547.10577

228.3

[M+Na-2H]-

509.06659

222.9

[M]+

488.09137

223.3

[M]-

488.09247

223.3

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

Chembl467329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe