PubChemLite - B-4128 (C33H31Cl4N5)

Structural Information

Molecular Formula

SMILES

CC1(CC(CC(N1)(C)C)N=C2C=C3C(=NC4=CC=CC=C4N3C5=C(C=C(C=C5)Cl)Cl)C=C2NC6=C(C=C(C=C6)Cl)Cl)C

InChI

InChI=1S/C33H31Cl4N5/c1-32(2)17-21(18-33(3,4)41-32)38-27-16-31-28(15-26(27)39-24-11-9-19(34)13-22(24)36)40-25-7-5-6-8-30(25)42(31)29-12-10-20(35)14-23(29)37/h5-16,21,39,41H,17-18H2,1-4H3

InChIKey

WHLVMLADWQXFHR-UHFFFAOYSA-N

Compound name

N,5-bis(2,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)iminophenazin-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]+	638.14064	243.0
[M+Na]+	660.12258	252.7
[M-H]-	636.12608	247.9
[M+NH4]+	655.16718	247.2
[M+K]+	676.09652	243.4
[M+H-H2O]+	620.13062	227.8
[M+HCOO]-	682.13156	236.5
[M+CH3COO]-	696.14721	246.0
[M+Na-2H]-	658.10803	241.1
[M]+	637.13281	244.9
[M]-	637.13391	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.14064

243.0

[M+Na]+

660.12258

252.7

[M-H]-

636.12608

247.9

[M+NH4]+

655.16718

247.2

[M+K]+

676.09652

243.4

[M+H-H2O]+

620.13062

227.8

[M+HCOO]-

682.13156

236.5

[M+CH3COO]-

696.14721

246.0

[M+Na-2H]-

658.10803

241.1

[M]+

637.13281

244.9

[M]-

637.13391

244.9

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

B-4128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe