PubChemLite - Brn 4601384 (C27H24ClN3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H24ClN3O3/c1-33-24-12-2-19(3-13-24)18-25-27(32)31(26(29-25)20-4-6-21(28)7-5-20)23-10-8-22(9-11-23)30-14-16-34-17-15-30/h2-13,18H,14-17H2,1H3/b25-18-

InChIKey

COCHNKGLTKDDCH-BWAHOGKJSA-N

Compound name

(5Z)-2-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)imidazol-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]+	474.15788	218.2
[M+Na]+	496.13982	224.9
[M-H]-	472.14332	229.6
[M+NH4]+	491.18442	221.9
[M+K]+	512.11376	217.3
[M+H-H2O]+	456.14786	204.1
[M+HCOO]-	518.14880	227.5
[M+CH3COO]-	532.16445	225.0
[M+Na-2H]-	494.12527	214.0
[M]+	473.15005	217.8
[M]-	473.15115	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.15788

218.2

[M+Na]+

496.13982

224.9

[M-H]-

472.14332

229.6

[M+NH4]+

491.18442

221.9

[M+K]+

512.11376

217.3

[M+H-H2O]+

456.14786

204.1

[M+HCOO]-

518.14880

227.5

[M+CH3COO]-

532.16445

225.0

[M+Na-2H]-

494.12527

214.0

[M]+

473.15005

217.8

[M]-

473.15115

217.8

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

Brn 4601384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe