109066-20-8 (C12H18N4S12)

Structural Information

Molecular Formula

SMILES

C(CN(CCN(C(=S)S)C(=S)S)C(=S)S)N(CCN(C(=S)S)C(=S)S)C(=S)S

InChI

InChI=1S/C12H18N4S12/c17-7(18)13(3-5-15(9(21)22)10(23)24)1-2-14(8(19)20)4-6-16(11(25)26)12(27)28/h1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)

InChIKey

JQKLGIARXJRAHK-UHFFFAOYSA-N

Compound name

2-[bis(dithiocarboxy)amino]ethyl-[2-[2-[bis(dithiocarboxy)amino]ethyl-dithiocarboxyamino]ethyl]carbamodithioic acid

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]+	602.825276	330.6
[M+Na]+	624.807218	325.9
[M-H]-	600.810724	315.0
[M+NH4]+	619.851823	323.1
[M+K]+	640.781158	298.5
[M+H-H2O]+	584.815260	315.5
[M+HCOO]-	646.816201	294.2
[M+CH3COO]-	660.831851	253.7
[M+Na-2H]-	622.792666	330.6
[M]+	601.81745142	292.6
[M]-	601.81854858	292.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.825276

330.6

[M+Na]+

624.807218

325.9

[M-H]-

600.810724

315.0

[M+NH4]+

619.851823

323.1

[M+K]+

640.781158

298.5

[M+H-H2O]+

584.815260

315.5

[M+HCOO]-

646.816201

294.2

[M+CH3COO]-

660.831851

253.7

[M+Na-2H]-

622.792666

330.6

[M]+

601.81745142

292.6

[M]-

601.81854858

292.6

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

109066-20-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe