CID 3032307

Methitural sodium

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CCSC
InChI
InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
KEMCRVSPPRNENL-UHFFFAOYSA-N
Compound name
5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

274
Patents

288.09662 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10390 160.7
[M+Na]+ 311.08584 166.3
[M-H]- 287.08934 157.5
[M+NH4]+ 306.13044 175.0
[M+K]+ 327.05978 160.1
[M+H-H2O]+ 271.09388 155.5
[M+HCOO]- 333.09482 163.3
[M+CH3COO]- 347.11047 195.5
[M+Na-2H]- 309.07129 157.6
[M]+ 288.09607 159.5
[M]- 288.09717 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe