CID 3064853

Brn 5556368

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCCCC1(C(=O)NC(=O)NC1=S)CCCC
InChI
InChI=1S/C12H20N2O2S/c1-3-5-7-12(8-6-4-2)9(15)13-11(16)14-10(12)17/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
XTRRBZJQLUJGOF-UHFFFAOYSA-N
Compound name
5,5-dibutyl-6-sulfanylidene-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

256.12454 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.131816 158.0
[M+Na]+ 279.113758 164.5
[M-H]- 255.117264 155.4
[M+NH4]+ 274.158363 173.7
[M+K]+ 295.087698 159.1
[M+H-H2O]+ 239.121800 152.4
[M+HCOO]- 301.122741 167.3
[M+CH3COO]- 315.138391 190.1
[M+Na-2H]- 277.099206 157.2
[M]+ 256.12399142 156.5
[M]- 256.12508858 156.5
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

patents stripe