PubChemLite - Schembl6669732 (C21H17ClN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C(=O)C(=CN3C(=C2)CCO)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H17ClN2O3/c22-15-6-4-13(5-7-15)11-23-21(27)18-12-24-16(8-9-25)10-14-2-1-3-17(19(14)24)20(18)26/h1-7,10,12,25H,8-9,11H2,(H,23,27)

InChIKey

AKVXNRXUCYLFPV-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

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]+	381.10005	188.6
[M+Na]+	403.08199	199.4
[M-H]-	379.08549	194.9
[M+NH4]+	398.12659	203.4
[M+K]+	419.05593	191.8
[M+H-H2O]+	363.09003	180.7
[M+HCOO]-	425.09097	205.7
[M+CH3COO]-	439.10662	199.5
[M+Na-2H]-	401.06744	192.5
[M]+	380.09222	196.2
[M]-	380.09332	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.10005

188.6

[M+Na]+

403.08199

199.4

[M-H]-

379.08549

194.9

[M+NH4]+

398.12659

203.4

[M+K]+

419.05593

191.8

[M+H-H2O]+

363.09003

180.7

[M+HCOO]-

425.09097

205.7

[M+CH3COO]-

439.10662

199.5

[M+Na-2H]-

401.06744

192.5

[M]+

380.09222

196.2

[M]-

380.09332

196.2

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

Schembl6669732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe