PubChemLite - Schembl6965843 (C21H20ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20ClN5O2/c1-3-27-19-15(21(29)26(2)16-6-7-17(22)25-20(16)27)10-14(12-24-19)5-4-13-8-9-23-18(28)11-13/h6-12H,3-5H2,1-2H3,(H,23,28)

InChIKey

FHEFITWWINEPAK-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[2-(2-oxo-1H-pyridin-4-yl)ethyl]-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]+	410.13783	201.4
[M+Na]+	432.11977	213.6
[M-H]-	408.12327	203.7
[M+NH4]+	427.16437	207.9
[M+K]+	448.09371	209.0
[M+H-H2O]+	392.12781	188.4
[M+HCOO]-	454.12875	209.1
[M+CH3COO]-	468.14440	209.1
[M+Na-2H]-	430.10522	204.1
[M]+	409.13000	202.4
[M]-	409.13110	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13783

201.4

[M+Na]+

432.11977

213.6

[M-H]-

408.12327

203.7

[M+NH4]+

427.16437

207.9

[M+K]+

448.09371

209.0

[M+H-H2O]+

392.12781

188.4

[M+HCOO]-

454.12875

209.1

[M+CH3COO]-

468.14440

209.1

[M+Na-2H]-

430.10522

204.1

[M]+

409.13000

202.4

[M]-

409.13110

202.4

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

Schembl6965843

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe