PubChemLite - Bdbm2104 (C22H22ClN5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22ClN5O/c1-3-28-20-17(22(29)27(2)18-9-10-19(23)26-21(18)28)12-15(13-25-20)8-7-14-5-4-6-16(24)11-14/h4-6,9-13H,3,7-8,24H2,1-2H3

InChIKey

XTZOFNNUVVUZHO-UHFFFAOYSA-N

Compound name

13-[2-(3-aminophenyl)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]+	408.15856	203.3
[M+Na]+	430.14050	214.7
[M-H]-	406.14400	207.6
[M+NH4]+	425.18510	211.6
[M+K]+	446.11444	210.7
[M+H-H2O]+	390.14854	191.0
[M+HCOO]-	452.14948	213.7
[M+CH3COO]-	466.16513	211.4
[M+Na-2H]-	428.12595	205.7
[M]+	407.15073	204.0
[M]-	407.15183	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.15856

203.3

[M+Na]+

430.14050

214.7

[M-H]-

406.14400

207.6

[M+NH4]+

425.18510

211.6

[M+K]+

446.11444

210.7

[M+H-H2O]+

390.14854

191.0

[M+HCOO]-

452.14948

213.7

[M+CH3COO]-

466.16513

211.4

[M+Na-2H]-

428.12595

205.7

[M]+

407.15073

204.0

[M]-

407.15183

204.0

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

Bdbm2104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe