CID 6474789

Chembl323423

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CC1(/C(=C\C2=CC=CC=C2)/NC(=S)NC1=O)C
InChI
InChI=1S/C13H14N2OS/c1-13(2)10(14-12(17)15-11(13)16)8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,14,15,16,17)/b10-8+
InChIKey
LWCDBZQFGQBNKL-CSKARUKUSA-N
Compound name
(6E)-6-benzylidene-5,5-dimethyl-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.08269 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 155.0
[M+Na]+ 269.07191 163.0
[M-H]- 245.07541 156.2
[M+NH4]+ 264.11651 171.0
[M+K]+ 285.04585 156.1
[M+H-H2O]+ 229.07995 148.4
[M+HCOO]- 291.08089 165.5
[M+CH3COO]- 305.09654 186.0
[M+Na-2H]- 267.05736 156.0
[M]+ 246.08214 149.9
[M]- 246.08324 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.