CID 3033405

67050-36-6

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCC(C)C1(C(=O)NC(=S)NC1=O)CC(C)C
InChI
InChI=1S/C12H20N2O2S/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)
InChIKey
OGHXRFNEXHOLGH-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-(2-methylpropyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.12454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.131816 157.4
[M+Na]+ 279.113758 163.3
[M-H]- 255.117264 155.0
[M+NH4]+ 274.158363 173.0
[M+K]+ 295.087698 159.1
[M+H-H2O]+ 239.121800 152.3
[M+HCOO]- 301.122741 164.6
[M+CH3COO]- 315.138391 191.9
[M+Na-2H]- 277.099206 154.6
[M]+ 256.12399142 154.8
[M]- 256.12508858 154.8
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.