CID 3035309

1158-52-7

Structural Information

Molecular Formula
C16H19N3O2S
SMILES
C1CCN(C1)CCC2(C(=O)NC(=S)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C16H19N3O2S/c20-13-16(12-6-2-1-3-7-12,14(21)18-15(22)17-13)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2,(H2,17,18,20,21,22)
InChIKey
KELWZPCNSAUKKC-UHFFFAOYSA-N
Compound name
5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1198 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12708 174.8
[M+Na]+ 340.10902 180.8
[M-H]- 316.11252 177.2
[M+NH4]+ 335.15362 187.7
[M+K]+ 356.08296 173.9
[M+H-H2O]+ 300.11706 166.6
[M+HCOO]- 362.11800 182.9
[M+CH3COO]- 376.13365 182.9
[M+Na-2H]- 338.09447 172.2
[M]+ 317.11925 168.5
[M]- 317.12035 168.5
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