CID 6474790

Chembl112097

Structural Information

Molecular Formula
C14H16N2OS
SMILES
CC1=CC(=CC=C1)/C=C/2\C(C(=O)NC(=S)N2)(C)C
InChI
InChI=1S/C14H16N2OS/c1-9-5-4-6-10(7-9)8-11-14(2,3)12(17)16-13(18)15-11/h4-8H,1-3H3,(H2,15,16,17,18)/b11-8+
InChIKey
XDQBFYDDYXNTHL-DHZHZOJOSA-N
Compound name
(6E)-5,5-dimethyl-6-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.09833 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10561 158.6
[M+Na]+ 283.08755 167.1
[M-H]- 259.09105 160.0
[M+NH4]+ 278.13215 174.3
[M+K]+ 299.06149 159.9
[M+H-H2O]+ 243.09559 152.2
[M+HCOO]- 305.09653 168.8
[M+CH3COO]- 319.11218 190.2
[M+Na-2H]- 281.07300 158.5
[M]+ 260.09778 154.3
[M]- 260.09888 154.3
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.