CID 3033404

5-butan-2-yl-5-(ethylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Structural Information

Molecular Formula
C11H18N2O2S2
SMILES
CCC(C)C1(C(=O)NC(=S)NC1=O)CSCC
InChI
InChI=1S/C11H18N2O2S2/c1-4-7(3)11(6-17-5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
InChIKey
LOVRFLJREPVWEZ-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-(ethylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.08096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08824 156.8
[M+Na]+ 297.07018 162.9
[M-H]- 273.07368 153.8
[M+NH4]+ 292.11478 171.7
[M+K]+ 313.04412 156.8
[M+H-H2O]+ 257.07822 151.8
[M+HCOO]- 319.07916 159.7
[M+CH3COO]- 333.09481 192.6
[M+Na-2H]- 295.05563 154.1
[M]+ 274.08041 155.2
[M]- 274.08151 155.2
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.