PubChemLite - 174657-68-2 (C30H30ClN3O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C3N(C=C2C4=CC=C(C=C4)Cl)C5=CC=CC=C5N3CCN6CCOCC6)OC

InChI

InChI=1S/C30H30ClN3O3/c1-35-27-12-9-22(19-28(27)36-2)29-24(21-7-10-23(31)11-8-21)20-34-26-6-4-3-5-25(26)33(30(29)34)14-13-32-15-17-37-18-16-32/h3-12,19-20H,13-18H2,1-2H3

InChIKey

DOSFRYFEVXJPAW-UHFFFAOYSA-N

Compound name

4-[2-[2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine

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]+	516.20488	228.2
[M+Na]+	538.18682	237.7
[M-H]-	514.19032	239.8
[M+NH4]+	533.23142	235.0
[M+K]+	554.16076	230.4
[M+H-H2O]+	498.19486	215.7
[M+HCOO]-	560.19580	239.3
[M+CH3COO]-	574.21145	235.9
[M+Na-2H]-	536.17227	224.4
[M]+	515.19705	235.7
[M]-	515.19815	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.20488

228.2

[M+Na]+

538.18682

237.7

[M-H]-

514.19032

239.8

[M+NH4]+

533.23142

235.0

[M+K]+

554.16076

230.4

[M+H-H2O]+

498.19486

215.7

[M+HCOO]-

560.19580

239.3

[M+CH3COO]-

574.21145

235.9

[M+Na-2H]-

536.17227

224.4

[M]+

515.19705

235.7

[M]-

515.19815

235.7

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

174657-68-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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