CID 3033364

66941-97-7

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CCC1(C(=O)NC(=S)N(C1=O)CC)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O2S/c1-3-15(10-11-8-6-5-7-9-11)12(18)16-14(20)17(4-2)13(15)19/h5-9H,3-4,10H2,1-2H3,(H,16,18,20)
InChIKey
WRPAVJYYIXRADH-UHFFFAOYSA-N
Compound name
5-benzyl-1,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1089 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.116176 165.3
[M+Na]+ 313.098118 173.4
[M-H]- 289.101624 167.8
[M+NH4]+ 308.142723 180.3
[M+K]+ 329.072058 167.5
[M+H-H2O]+ 273.106160 158.0
[M+HCOO]- 335.107101 176.8
[M+CH3COO]- 349.122751 198.4
[M+Na-2H]- 311.083566 165.3
[M]+ 290.10835142 164.6
[M]- 290.10944858 164.6
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.