CID 3033408

67050-44-6

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCCCC1(C(=O)NC(=S)NC1=O)C(C)C=C
InChI
InChI=1S/C12H18N2O2S/c1-4-6-7-12(8(3)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
WUHBAYMWQXSFSZ-UHFFFAOYSA-N
Compound name
5-but-3-en-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11618 156.8
[M+Na]+ 277.09812 163.3
[M-H]- 253.10162 154.3
[M+NH4]+ 272.14272 172.4
[M+K]+ 293.07206 157.8
[M+H-H2O]+ 237.10616 151.5
[M+HCOO]- 299.10710 165.2
[M+CH3COO]- 313.12275 190.1
[M+Na-2H]- 275.08357 155.0
[M]+ 254.10835 154.0
[M]- 254.10945 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.