PubChemLite - Chembl2221051 (C20H18N3O2)

Structural Information

Molecular Formula

SMILES

CN1C=C2CC[N+](=C3C2=C1C(=O)C4=C3C(=CN4)C5=CC=C(C=C5)O)C

InChI

InChI=1S/C20H17N3O2/c1-22-8-7-12-10-23(2)19-15(12)18(22)16-14(9-21-17(16)20(19)25)11-3-5-13(24)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)/p+1

InChIKey

JZWNFQYCCDMCPF-UHFFFAOYSA-O

Compound name

3-(4-hydroxyphenyl)-9,14-dimethyl-5,9-diaza-14-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8(15),10-pentaen-7-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]+	333.14718	181.9
[M+Na]+	355.12912	193.2
[M-H]-	331.13262	186.4
[M+NH4]+	350.17372	197.5
[M+K]+	371.10306	180.1
[M+H-H2O]+	315.13716	176.4
[M+HCOO]-	377.13810	196.6
[M+CH3COO]-	391.15375	192.2
[M+Na-2H]-	353.11457	185.3
[M]+	332.13935	183.0
[M]-	332.14045	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.14718

181.9

[M+Na]+

355.12912

193.2

[M-H]-

331.13262

186.4

[M+NH4]+

350.17372

197.5

[M+K]+

371.10306

180.1

[M+H-H2O]+

315.13716

176.4

[M+HCOO]-

377.13810

196.6

[M+CH3COO]-

391.15375

192.2

[M+Na-2H]-

353.11457

185.3

[M]+

332.13935

183.0

[M]-

332.14045

183.0

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

Chembl2221051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe