PubChemLite - Schembl6965776 (C22H21ClN4O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCC3=CC=CC=C3)C(=O)NC4=C1N=C(C=C4C)Cl

InChI

InChI=1S/C22H21ClN4O/c1-3-27-20-17(22(28)26-19-14(2)11-18(23)25-21(19)27)12-16(13-24-20)10-9-15-7-5-4-6-8-15/h4-8,11-13H,3,9-10H2,1-2H3,(H,26,28)

InChIKey

XLKWSIJURWKERT-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-7-methyl-13-(2-phenylethyl)-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]+	393.14766	197.4
[M+Na]+	415.12960	208.3
[M-H]-	391.13310	200.4
[M+NH4]+	410.17420	205.8
[M+K]+	431.10354	203.3
[M+H-H2O]+	375.13764	185.5
[M+HCOO]-	437.13858	205.9
[M+CH3COO]-	451.15423	205.3
[M+Na-2H]-	413.11505	200.4
[M]+	392.13983	197.3
[M]-	392.14093	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.14766

197.4

[M+Na]+

415.12960

208.3

[M-H]-

391.13310

200.4

[M+NH4]+

410.17420

205.8

[M+K]+

431.10354

203.3

[M+H-H2O]+

375.13764

185.5

[M+HCOO]-

437.13858

205.9

[M+CH3COO]-

451.15423

205.3

[M+Na-2H]-

413.11505

200.4

[M]+

392.13983

197.3

[M]-

392.14093

197.3

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

Schembl6965776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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