CID 3033315

64058-18-0

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CCCCC1(C(=O)NC(=S)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2S/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)
InChIKey
XIOFGRGPQYGNCT-UHFFFAOYSA-N
Compound name
5-benzyl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.1089 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 166.4
[M+Na]+ 313.09812 173.2
[M-H]- 289.10162 167.1
[M+NH4]+ 308.14272 180.3
[M+K]+ 329.07206 166.3
[M+H-H2O]+ 273.10616 159.2
[M+HCOO]- 335.10710 176.4
[M+CH3COO]- 349.12275 194.8
[M+Na-2H]- 311.08357 166.6
[M]+ 290.10835 163.4
[M]- 290.10945 163.4
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.