PubChemLite - 8-(3-aminophenyloxy)methyl-2-chloro-5,11-dihydro-11-ethyl-5-methyl-6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one (C21H20ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC(=C4)N)C

InChI

InChI=1S/C21H20ClN5O2/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)9-13(11-24-19)12-29-15-6-4-5-14(23)10-15/h4-11H,3,12,23H2,1-2H3

InChIKey

GGICVMHKERQRRS-UHFFFAOYSA-N

Compound name

13-[(3-aminophenoxy)methyl]-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]+	410.13783	201.6
[M+Na]+	432.11977	213.2
[M-H]-	408.12327	206.1
[M+NH4]+	427.16437	209.7
[M+K]+	448.09371	210.2
[M+H-H2O]+	392.12781	189.3
[M+HCOO]-	454.12875	212.4
[M+CH3COO]-	468.14440	210.0
[M+Na-2H]-	430.10522	204.7
[M]+	409.13000	203.3
[M]-	409.13110	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13783

201.6

[M+Na]+

432.11977

213.2

[M-H]-

408.12327

206.1

[M+NH4]+

427.16437

209.7

[M+K]+

448.09371

210.2

[M+H-H2O]+

392.12781

189.3

[M+HCOO]-

454.12875

212.4

[M+CH3COO]-

468.14440

210.0

[M+Na-2H]-

430.10522

204.7

[M]+

409.13000

203.3

[M]-

409.13110

203.3

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

8-(3-aminophenyloxy)methyl-2-chloro-5,11-dihydro-11-ethyl-5-methyl-6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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