PubChemLite - 14806-50-9 (C23H23N2O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2OC1=CC=CC=CC3=[N+](C4=CC=CC=C4O3)CC

InChI

InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

InChIKey

VAGJCLDZLVQVPR-UHFFFAOYSA-N

Compound name

3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-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]+	360.18324	193.4
[M+Na]+	382.16518	203.0
[M-H]-	358.16868	201.1
[M+NH4]+	377.20978	206.4
[M+K]+	398.13912	191.7
[M+H-H2O]+	342.17322	187.7
[M+HCOO]-	404.17416	211.6
[M+CH3COO]-	418.18981	207.5
[M+Na-2H]-	380.15063	196.5
[M]+	359.17541	197.4
[M]-	359.17651	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.18324

193.4

[M+Na]+

382.16518

203.0

[M-H]-

358.16868

201.1

[M+NH4]+

377.20978

206.4

[M+K]+

398.13912

191.7

[M+H-H2O]+

342.17322

187.7

[M+HCOO]-

404.17416

211.6

[M+CH3COO]-

418.18981

207.5

[M+Na-2H]-

380.15063

196.5

[M]+

359.17541

197.4

[M]-

359.17651

197.4

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

14806-50-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe