CID 3033809

105339-42-2

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
CC1=NC(=CC=C1)CC2(C(=O)NC(=S)NC2=O)C
InChI
InChI=1S/C12H13N3O2S/c1-7-4-3-5-8(13-7)6-12(2)9(16)14-11(18)15-10(12)17/h3-5H,6H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
HYCHBLWKBCEYST-UHFFFAOYSA-N
Compound name
5-methyl-5-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.080126 158.4
[M+Na]+ 286.062068 167.5
[M-H]- 262.065574 158.6
[M+NH4]+ 281.106673 172.4
[M+K]+ 302.036008 161.1
[M+H-H2O]+ 246.070110 151.3
[M+HCOO]- 308.071051 168.1
[M+CH3COO]- 322.086701 190.0
[M+Na-2H]- 284.047516 159.3
[M]+ 263.07230142 155.4
[M]- 263.07339858 155.4
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.