PubChemLite - 47623-98-3 (C19H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C(C(=O)N(C1=S)CC)/C=C/C=C2C(=O)N(C(=S)N(C2=O)CC)CC

InChI

InChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3/b10-9+

InChIKey

VJYNRXFXHKIGLT-MDZDMXLPSA-N

Compound name

5-[(E)-3-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	437.13118	199.9
[M+Na]+	459.11312	207.9
[M-H]-	435.11662	200.1
[M+NH4]+	454.15772	205.6
[M+K]+	475.08706	198.5
[M+H-H2O]+	419.12116	192.3
[M+HCOO]-	481.12210	200.2
[M+CH3COO]-	495.13775	231.3
[M+Na-2H]-	457.09857	189.7
[M]+	436.12335	201.1
[M]-	436.12445	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.13118

199.9

[M+Na]+

459.11312

207.9

[M-H]-

435.11662

200.1

[M+NH4]+

454.15772

205.6

[M+K]+

475.08706

198.5

[M+H-H2O]+

419.12116

192.3

[M+HCOO]-

481.12210

200.2

[M+CH3COO]-

495.13775

231.3

[M+Na-2H]-

457.09857

189.7

[M]+

436.12335

201.1

[M]-

436.12445

201.1

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

47623-98-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe