PubChemLite - Bdbm2052 (C21H20ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC(=[N+](C=C4)[O-])C)C

InChI

InChI=1S/C21H20ClN5O3/c1-4-26-19-16(21(28)25(3)17-5-6-18(22)24-20(17)26)10-14(11-23-19)12-30-15-7-8-27(29)13(2)9-15/h5-11H,4,12H2,1-3H3

InChIKey

OHJHLJNZRORZMK-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[(2-methyl-1-oxidopyridin-1-ium-4-yl)oxymethyl]-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	207.5
[M+Na]+	448.11468	218.4
[M-H]-	424.11818	209.9
[M+NH4]+	443.15928	212.9
[M+K]+	464.08862	211.1
[M+H-H2O]+	408.12272	198.3
[M+HCOO]-	470.12366	215.3
[M+CH3COO]-	484.13931	220.5
[M+Na-2H]-	446.10013	211.9
[M]+	425.12491	208.2
[M]-	425.12601	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13274

207.5

[M+Na]+

448.11468

218.4

[M-H]-

424.11818

209.9

[M+NH4]+

443.15928

212.9

[M+K]+

464.08862

211.1

[M+H-H2O]+

408.12272

198.3

[M+HCOO]-

470.12366

215.3

[M+CH3COO]-

484.13931

220.5

[M+Na-2H]-

446.10013

211.9

[M]+

425.12491

208.2

[M]-

425.12601

208.2

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

Bdbm2052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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