CID 3033570

73681-03-5

Structural Information

Molecular Formula
C11H18N2O2S
SMILES
CCC(C)CC1(C(=O)NC(=S)NC1=O)CC
InChI
InChI=1S/C11H18N2O2S/c1-4-7(3)6-11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
FAOVDIWEPCGWLF-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

242.1089 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.116176 153.7
[M+Na]+ 265.098118 160.3
[M-H]- 241.101624 151.4
[M+NH4]+ 260.142723 169.9
[M+K]+ 281.072058 155.7
[M+H-H2O]+ 225.106160 148.5
[M+HCOO]- 287.107101 162.3
[M+CH3COO]- 301.122751 188.0
[M+Na-2H]- 263.083566 152.4
[M]+ 242.10835142 151.3
[M]- 242.10944858 151.3
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