PubChemLite - Ita 475 (C34H29Cl4N3OS)

Structural Information

Molecular Formula

SMILES

CCNC(=S)N1C(C2C(NC(C(C1C3=CC=CC=C3Cl)C2=O)C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C6=CC=CC=C6Cl

InChI

InChI=1S/C34H29Cl4N3OS/c1-2-39-34(43)41-31(21-13-5-9-17-25(21)37)27-29(19-11-3-7-15-23(19)35)40-30(20-12-4-8-16-24(20)36)28(33(27)42)32(41)22-14-6-10-18-26(22)38/h3-18,27-32,40H,2H2,1H3,(H,39,43)

InChIKey

AYGDAKNMZWDSLS-UHFFFAOYSA-N

Compound name

2,4,6,8-tetrakis(2-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide

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]+	668.08583	243.5
[M+Na]+	690.06777	249.4
[M-H]-	666.07127	249.0
[M+NH4]+	685.11237	244.1
[M+K]+	706.04171	240.6
[M+H-H2O]+	650.07581	232.8
[M+HCOO]-	712.07675	230.1
[M+CH3COO]-	726.09240	245.2
[M+Na-2H]-	688.05322	236.5
[M]+	667.07800	244.6
[M]-	667.07910	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.08583

243.5

[M+Na]+

690.06777

249.4

[M-H]-

666.07127

249.0

[M+NH4]+

685.11237

244.1

[M+K]+

706.04171

240.6

[M+H-H2O]+

650.07581

232.8

[M+HCOO]-

712.07675

230.1

[M+CH3COO]-

726.09240

245.2

[M+Na-2H]-

688.05322

236.5

[M]+

667.07800

244.6

[M]-

667.07910

244.6

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

Ita 475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe