PubChemLite - (5z)-5-[(3-chlorophenyl)methylene]-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-2-phenyl-imidazol-4-one (C22H18ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(N1CCN2C(=N/C(=C\C3=CC(=CC=C3)Cl)/C2=O)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H18ClN5O3/c1-15-24-14-20(28(30)31)26(15)10-11-27-21(17-7-3-2-4-8-17)25-19(22(27)29)13-16-6-5-9-18(23)12-16/h2-9,12-14H,10-11H2,1H3/b19-13-

InChIKey

WKTMQLBCBBEGPX-UYRXBGFRSA-N

Compound name

(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2-phenylimidazol-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]+	436.11708	206.5
[M+Na]+	458.09902	213.9
[M-H]-	434.10252	215.0
[M+NH4]+	453.14362	213.4
[M+K]+	474.07296	202.0
[M+H-H2O]+	418.10706	198.7
[M+HCOO]-	480.10800	221.6
[M+CH3COO]-	494.12365	220.5
[M+Na-2H]-	456.08447	205.5
[M]+	435.10925	207.5
[M]-	435.11035	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.11708

206.5

[M+Na]+

458.09902

213.9

[M-H]-

434.10252

215.0

[M+NH4]+

453.14362

213.4

[M+K]+

474.07296

202.0

[M+H-H2O]+

418.10706

198.7

[M+HCOO]-

480.10800

221.6

[M+CH3COO]-

494.12365

220.5

[M+Na-2H]-

456.08447

205.5

[M]+

435.10925

207.5

[M]-

435.11035

207.5

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

(5z)-5-[(3-chlorophenyl)methylene]-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-2-phenyl-imidazol-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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