PubChemLite - Schembl6958826 (C21H20ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C=C4)[O-])C

InChI

InChI=1S/C21H20ClN5O3/c1-3-27-19-16(21(28)25(2)17-4-5-18(22)24-20(17)27)12-14(13-23-19)8-11-30-15-6-9-26(29)10-7-15/h4-7,9-10,12-13H,3,8,11H2,1-2H3

InChIKey

DSXYSOCUNCNITP-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[2-(1-oxidopyridin-1-ium-4-yl)oxyethyl]-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]+	426.13274	206.5
[M+Na]+	448.11468	216.6
[M-H]-	424.11818	208.5
[M+NH4]+	443.15928	211.6
[M+K]+	464.08862	209.1
[M+H-H2O]+	408.12272	197.0
[M+HCOO]-	470.12366	214.3
[M+CH3COO]-	484.13931	219.4
[M+Na-2H]-	446.10013	211.6
[M]+	425.12491	206.8
[M]-	425.12601	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13274

206.5

[M+Na]+

448.11468

216.6

[M-H]-

424.11818

208.5

[M+NH4]+

443.15928

211.6

[M+K]+

464.08862

209.1

[M+H-H2O]+

408.12272

197.0

[M+HCOO]-

470.12366

214.3

[M+CH3COO]-

484.13931

219.4

[M+Na-2H]-

446.10013

211.6

[M]+

425.12491

206.8

[M]-

425.12601

206.8

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

Schembl6958826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe