PubChemLite - 4h-imidazol-4-one, 3,5-dihydro-3-(3-(1h-benzimidazol-2-yl)phenyl)-5-((3,4-dimethoxyphenyl)methylene)-2-methyl- (C26H22N4O3)

Structural Information

Molecular Formula

SMILES

CC1=N/C(=C\C2=CC(=C(C=C2)OC)OC)/C(=O)N1C3=CC=CC(=C3)C4=NC5=CC=CC=C5N4

InChI

InChI=1S/C26H22N4O3/c1-16-27-22(13-17-11-12-23(32-2)24(14-17)33-3)26(31)30(16)19-8-6-7-18(15-19)25-28-20-9-4-5-10-21(20)29-25/h4-15H,1-3H3,(H,28,29)/b22-13-

InChIKey

FWRQCLZKTJHOMC-XKZIYDEJSA-N

Compound name

(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-methylimidazol-4-one

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]+	439.17648	208.2
[M+Na]+	461.15842	218.6
[M-H]-	437.16192	217.4
[M+NH4]+	456.20302	215.9
[M+K]+	477.13236	210.1
[M+H-H2O]+	421.16646	196.5
[M+HCOO]-	483.16740	225.9
[M+CH3COO]-	497.18305	217.1
[M+Na-2H]-	459.14387	205.5
[M]+	438.16865	211.9
[M]-	438.16975	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17648

208.2

[M+Na]+

461.15842

218.6

[M-H]-

437.16192

217.4

[M+NH4]+

456.20302

215.9

[M+K]+

477.13236

210.1

[M+H-H2O]+

421.16646

196.5

[M+HCOO]-

483.16740

225.9

[M+CH3COO]-

497.18305

217.1

[M+Na-2H]-

459.14387

205.5

[M]+

438.16865

211.9

[M]-

438.16975

211.9

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

4h-imidazol-4-one, 3,5-dihydro-3-(3-(1h-benzimidazol-2-yl)phenyl)-5-((3,4-dimethoxyphenyl)methylene)-2-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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