PubChemLite - 29572-80-3 (C34H31N2O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=C2)C3=CC=CC=C3)OC1=CC(=CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CC)C

InChI

InChI=1S/C34H31N2O2/c1-4-35-29-22-27(25-12-8-6-9-13-25)16-18-31(29)37-33(35)20-24(3)21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-14-10-7-11-15-26/h6-23H,4-5H2,1-3H3/q+1

InChIKey

GEGGWHXJNXWJKL-UHFFFAOYSA-N

Compound name

3-ethyl-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-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]+	500.24584	235.1
[M+Na]+	522.22778	242.5
[M-H]-	498.23128	248.6
[M+NH4]+	517.27238	241.0
[M+K]+	538.20172	229.8
[M+H-H2O]+	482.23582	226.1
[M+HCOO]-	544.23676	249.9
[M+CH3COO]-	558.25241	242.2
[M+Na-2H]-	520.21323	232.6
[M]+	499.23801	237.8
[M]-	499.23911	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.24584

235.1

[M+Na]+

522.22778

242.5

[M-H]-

498.23128

248.6

[M+NH4]+

517.27238

241.0

[M+K]+

538.20172

229.8

[M+H-H2O]+

482.23582

226.1

[M+HCOO]-

544.23676

249.9

[M+CH3COO]-

558.25241

242.2

[M+Na-2H]-

520.21323

232.6

[M]+

499.23801

237.8

[M]-

499.23911

237.8

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

29572-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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