PubChemLite - Nsc709485 (C30H29ClN4O)

Structural Information

Molecular Formula

SMILES

C=C1C2=NC3=CC=CC=C3N2C=C(N1C4=CC=C(C=C4)OCCN5CCCCC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H29ClN4O/c1-22-30-32-27-7-3-4-8-28(27)34(30)21-29(23-9-11-24(31)12-10-23)35(22)25-13-15-26(16-14-25)36-20-19-33-17-5-2-6-18-33/h3-4,7-16,21H,1-2,5-6,17-20H2

InChIKey

SYCXKBSWUDJTMU-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-methylidene-2-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazino[1,2-a]benzimidazole

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]+	497.21028	225.9
[M+Na]+	519.19222	233.0
[M-H]-	495.19572	233.3
[M+NH4]+	514.23682	230.6
[M+K]+	535.16616	221.9
[M+H-H2O]+	479.20026	210.1
[M+HCOO]-	541.20120	232.4
[M+CH3COO]-	555.21685	231.1
[M+Na-2H]-	517.17767	223.6
[M]+	496.20245	225.3
[M]-	496.20355	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21028

225.9

[M+Na]+

519.19222

233.0

[M-H]-

495.19572

233.3

[M+NH4]+

514.23682

230.6

[M+K]+

535.16616

221.9

[M+H-H2O]+

479.20026

210.1

[M+HCOO]-

541.20120

232.4

[M+CH3COO]-

555.21685

231.1

[M+Na-2H]-

517.17767

223.6

[M]+

496.20245

225.3

[M]-

496.20355

225.3

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

Nsc709485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe