PubChemLite - Schembl6957437 (C22H20ClIN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)I)C

InChI

InChI=1S/C22H20ClIN4O/c1-3-28-20-17(22(29)27(2)18-9-10-19(23)26-21(18)28)12-15(13-25-20)8-7-14-5-4-6-16(24)11-14/h4-6,9-13H,3,7-8H2,1-2H3

InChIKey

ORVAVEZQLSBLIN-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[2-(3-iodophenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	519.04433	193.9
[M+Na]+	541.02627	199.0
[M-H]-	517.02977	191.4
[M+NH4]+	536.07087	198.4
[M+K]+	557.00021	200.2
[M+H-H2O]+	501.03431	178.8
[M+HCOO]-	563.03525	199.7
[M+CH3COO]-	577.05090	198.9
[M+Na-2H]-	539.01172	187.1
[M]+	518.03650	193.4
[M]-	518.03760	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.04433

193.9

[M+Na]+

541.02627

199.0

[M-H]-

517.02977

191.4

[M+NH4]+

536.07087

198.4

[M+K]+

557.00021

200.2

[M+H-H2O]+

501.03431

178.8

[M+HCOO]-

563.03525

199.7

[M+CH3COO]-

577.05090

198.9

[M+Na-2H]-

539.01172

187.1

[M]+

518.03650

193.4

[M]-

518.03760

193.4

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

Schembl6957437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe