PubChemLite - Schembl7231811 (C30H41N3O8S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)OCC1CN(CCN1C(=S)C2=CC(=C(C(=C2)OC)OC)OC)C(=S)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C30H41N3O8S2/c1-9-31(10-2)30(34)41-18-21-17-32(28(42)19-13-22(35-3)26(39-7)23(14-19)36-4)11-12-33(21)29(43)20-15-24(37-5)27(40-8)25(16-20)38-6/h13-16,21H,9-12,17-18H2,1-8H3

InChIKey

KBKNXMZXBOAOAQ-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzenecarbothioyl)piperazin-2-yl]methyl N,N-diethylcarbamate

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]+	636.24078	245.1
[M+Na]+	658.22272	245.7
[M-H]-	634.22622	251.0
[M+NH4]+	653.26732	244.3
[M+K]+	674.19666	243.4
[M+H-H2O]+	618.23076	234.1
[M+HCOO]-	680.23170	248.4
[M+CH3COO]-	694.24735	270.0
[M+Na-2H]-	656.20817	237.4
[M]+	635.23295	257.1
[M]-	635.23405	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.24078

245.1

[M+Na]+

658.22272

245.7

[M-H]-

634.22622

251.0

[M+NH4]+

653.26732

244.3

[M+K]+

674.19666

243.4

[M+H-H2O]+

618.23076

234.1

[M+HCOO]-

680.23170

248.4

[M+CH3COO]-

694.24735

270.0

[M+Na-2H]-

656.20817

237.4

[M]+

635.23295

257.1

[M]-

635.23405

257.1

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

Schembl7231811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe