PubChemLite - Bdbm2113 (C21H21ClN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21ClN6O/c1-3-28-19-15(21(29)27(2)16-6-7-17(22)26-20(16)28)10-14(12-25-19)5-4-13-8-9-24-18(23)11-13/h6-12H,3-5H2,1-2H3,(H2,23,24)

InChIKey

CCJJPOCNADHZMF-UHFFFAOYSA-N

Compound name

13-[2-(2-aminopyridin-4-yl)ethyl]-5-chloro-2-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]+	409.15383	203.8
[M+Na]+	431.13577	215.8
[M-H]-	407.13927	206.9
[M+NH4]+	426.18037	210.7
[M+K]+	447.10971	211.6
[M+H-H2O]+	391.14381	190.3
[M+HCOO]-	453.14475	213.1
[M+CH3COO]-	467.16040	211.5
[M+Na-2H]-	429.12122	206.7
[M]+	408.14600	204.6
[M]-	408.14710	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15383

203.8

[M+Na]+

431.13577

215.8

[M-H]-

407.13927

206.9

[M+NH4]+

426.18037

210.7

[M+K]+

447.10971

211.6

[M+H-H2O]+

391.14381

190.3

[M+HCOO]-

453.14475

213.1

[M+CH3COO]-

467.16040

211.5

[M+Na-2H]-

429.12122

206.7

[M]+

408.14600

204.6

[M]-

408.14710

204.6

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

Bdbm2113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe