PubChemLite - 53213-82-4 (C29H37N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC

InChI

InChI=1S/C29H37N2O2/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3/q+1

InChIKey

GKLGUKVTTNJEBK-UHFFFAOYSA-N

Compound name

3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole

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]+	446.29278	214.4
[M+Na]+	468.27472	230.1
[M+NH4]+	463.31932	222.1
[M+K]+	484.24866	223.9
[M-H]-	444.27822	221.9
[M+Na-2H]-	466.26017	217.9
[M]+	445.28495	219.3
[M]-	445.28605	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.29278

214.4

[M+Na]+

468.27472

230.1

[M+NH4]+

463.31932

222.1

[M+K]+

484.24866

223.9

[M-H]-

444.27822

221.9

[M+Na-2H]-

466.26017

217.9

[M]+

445.28495

219.3

[M]-

445.28605

219.3

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

53213-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe