CID 3032285

Thiamylal

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C
InChI
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey
XLOMZPUITCYLMJ-UHFFFAOYSA-N
Compound name
5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

547
References

3692
Patents

254.1089 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.116176 156.8
[M+Na]+ 277.098118 163.3
[M-H]- 253.101624 154.3
[M+NH4]+ 272.142723 172.4
[M+K]+ 293.072058 157.8
[M+H-H2O]+ 237.106160 151.5
[M+HCOO]- 299.107101 165.2
[M+CH3COO]- 313.122751 190.1
[M+Na-2H]- 275.083566 155.0
[M]+ 254.10835142 154.0
[M]- 254.10944858 154.0
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