PubChemLite - Schembl6959760 (C21H20ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JPESAYZNYAHOSO-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[2-hydroxy-2-(1-oxidopyridin-1-ium-4-yl)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]+	426.13274	204.2
[M+Na]+	448.11468	213.6
[M-H]-	424.11818	205.3
[M+NH4]+	443.15928	208.7
[M+K]+	464.08862	206.2
[M+H-H2O]+	408.12272	195.6
[M+HCOO]-	470.12366	209.9
[M+CH3COO]-	484.13931	217.8
[M+Na-2H]-	446.10013	208.4
[M]+	425.12491	202.6
[M]-	425.12601	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13274

204.2

[M+Na]+

448.11468

213.6

[M-H]-

424.11818

205.3

[M+NH4]+

443.15928

208.7

[M+K]+

464.08862

206.2

[M+H-H2O]+

408.12272

195.6

[M+HCOO]-

470.12366

209.9

[M+CH3COO]-

484.13931

217.8

[M+Na-2H]-

446.10013

208.4

[M]+

425.12491

202.6

[M]-

425.12601

202.6

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

Schembl6959760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe