PubChemLite - Schembl804219 (C31H29Cl4N5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCN=C1C=C2C(=NC3=CC=CC=C3N2C4=CC(=C(C=C4)Cl)Cl)C=C1NC5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C31H29Cl4N5/c1-3-39(4-2)15-7-14-36-27-19-31-29(18-28(27)37-20-10-12-22(32)24(34)16-20)38-26-8-5-6-9-30(26)40(31)21-11-13-23(33)25(35)17-21/h5-6,8-13,16-19,37H,3-4,7,14-15H2,1-2H3

InChIKey

TXNZXHNTFXDRTM-UHFFFAOYSA-N

Compound name

N,5-bis(3,4-dichlorophenyl)-3-[3-(diethylamino)propylimino]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]+	612.12502	243.7
[M+Na]+	634.10696	252.0
[M-H]-	610.11046	249.2
[M+NH4]+	629.15156	247.6
[M+K]+	650.08090	243.3
[M+H-H2O]+	594.11500	230.7
[M+HCOO]-	656.11594	244.0
[M+CH3COO]-	670.13159	247.7
[M+Na-2H]-	632.09241	242.7
[M]+	611.11719	251.6
[M]-	611.11829	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.12502

243.7

[M+Na]+

634.10696

252.0

[M-H]-

610.11046

249.2

[M+NH4]+

629.15156

247.6

[M+K]+

650.08090

243.3

[M+H-H2O]+

594.11500

230.7

[M+HCOO]-

656.11594

244.0

[M+CH3COO]-

670.13159

247.7

[M+Na-2H]-

632.09241

242.7

[M]+

611.11719

251.6

[M]-

611.11829

251.6

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

Schembl804219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe