PubChemLite - 111435-97-3 (C31H29Cl2N5)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCCN=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=C(C=C5)Cl)C=C2NC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H29Cl2N5/c32-22-8-12-24(13-9-22)35-28-20-29-31(21-27(28)34-16-5-19-37-17-3-4-18-37)38(25-14-10-23(33)11-15-25)30-7-2-1-6-26(30)36-29/h1-2,6-15,20-21,35H,3-5,16-19H2

InChIKey

JXOCCMFKYQKRRH-UHFFFAOYSA-N

Compound name

N,5-bis(4-chlorophenyl)-3-(3-pyrrolidin-1-ylpropylimino)phenazin-2-amine

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]+	542.18728	232.2
[M+Na]+	564.16922	239.4
[M-H]-	540.17272	241.2
[M+NH4]+	559.21382	237.5
[M+K]+	580.14316	228.0
[M+H-H2O]+	524.17726	217.0
[M+HCOO]-	586.17820	239.7
[M+CH3COO]-	600.19385	237.5
[M+Na-2H]-	562.15467	232.1
[M]+	541.17945	234.3
[M]-	541.18055	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.18728

232.2

[M+Na]+

564.16922

239.4

[M-H]-

540.17272

241.2

[M+NH4]+

559.21382

237.5

[M+K]+

580.14316

228.0

[M+H-H2O]+

524.17726

217.0

[M+HCOO]-

586.17820

239.7

[M+CH3COO]-

600.19385

237.5

[M+Na-2H]-

562.15467

232.1

[M]+

541.17945

234.3

[M]-

541.18055

234.3

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

111435-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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