PubChemLite - Brn 4719601 (C24H22N4O)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC=C(C=C2)/C=C/C=C/C3=CC4=C(O3)C=CC(=C4)C5=NCCN5

InChI

InChI=1S/C24H22N4O/c1(3-17-5-7-18(8-6-17)23-25-11-12-26-23)2-4-21-16-20-15-19(9-10-22(20)29-21)24-27-13-14-28-24/h1-10,15-16H,11-14H2,(H,25,26)(H,27,28)/b3-1+,4-2+

InChIKey

PVFHJKCUWBOEEB-ZPUQHVIOSA-N

Compound name

2-[4-[(1E,3E)-4-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]buta-1,3-dienyl]phenyl]-4,5-dihydro-1H-imidazole

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]+	383.18663	190.2
[M+Na]+	405.16857	197.4
[M-H]-	381.17207	197.7
[M+NH4]+	400.21317	199.5
[M+K]+	421.14251	189.3
[M+H-H2O]+	365.17661	180.0
[M+HCOO]-	427.17755	206.0
[M+CH3COO]-	441.19320	198.7
[M+Na-2H]-	403.15402	187.0
[M]+	382.17880	187.7
[M]-	382.17990	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.18663

190.2

[M+Na]+

405.16857

197.4

[M-H]-

381.17207

197.7

[M+NH4]+

400.21317

199.5

[M+K]+

421.14251

189.3

[M+H-H2O]+

365.17661

180.0

[M+HCOO]-

427.17755

206.0

[M+CH3COO]-

441.19320

198.7

[M+Na-2H]-

403.15402

187.0

[M]+

382.17880

187.7

[M]-

382.17990

187.7

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

Brn 4719601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe