PubChemLite - V7mkn24yhg (C29H37N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCN\1C2=CC=CC=C2O/C1=C/C=C/C3=[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

(2E)-3-hexyl-2-[(E)-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	222.2
[M+Na]+	468.27472	228.6
[M-H]-	444.27822	228.6
[M+NH4]+	463.31932	231.6
[M+K]+	484.24866	216.6
[M+H-H2O]+	428.28276	215.1
[M+HCOO]-	490.28370	238.0
[M+CH3COO]-	504.29935	226.3
[M+Na-2H]-	466.26017	222.0
[M]+	445.28495	228.7
[M]-	445.28605	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.29278

222.2

[M+Na]+

468.27472

228.6

[M-H]-

444.27822

228.6

[M+NH4]+

463.31932

231.6

[M+K]+

484.24866

216.6

[M+H-H2O]+

428.28276

215.1

[M+HCOO]-

490.28370

238.0

[M+CH3COO]-

504.29935

226.3

[M+Na-2H]-

466.26017

222.0

[M]+

445.28495

228.7

[M]-

445.28605

228.7

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

V7mkn24yhg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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