PubChemLite - Chembl454071 (C20H20N3O2)

Structural Information

Molecular Formula

SMILES

CN1C=C2CC[N+](=C3C2=C1C(=O)C(=C3)N/C=C/C4=CC=C(C=C4)O)C

InChI

InChI=1S/C20H19N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-7,9,11-12H,8,10H2,1-2H3,(H,24,25)/p+1

InChIKey

YDNPKKWKDVMZTR-UHFFFAOYSA-O

Compound name

10-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-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]+	335.16283	182.6
[M+Na]+	357.14477	191.1
[M-H]-	333.14827	187.2
[M+NH4]+	352.18937	196.8
[M+K]+	373.11871	178.5
[M+H-H2O]+	317.15281	176.3
[M+HCOO]-	379.15375	199.4
[M+CH3COO]-	393.16940	206.9
[M+Na-2H]-	355.13022	187.4
[M]+	334.15500	182.0
[M]-	334.15610	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.16283

182.6

[M+Na]+

357.14477

191.1

[M-H]-

333.14827

187.2

[M+NH4]+

352.18937

196.8

[M+K]+

373.11871

178.5

[M+H-H2O]+

317.15281

176.3

[M+HCOO]-

379.15375

199.4

[M+CH3COO]-

393.16940

206.9

[M+Na-2H]-

355.13022

187.4

[M]+

334.15500

182.0

[M]-

334.15610

182.0

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

Chembl454071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe