CID 3033809

Brn 0617345

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-methylpyridin-2-yl)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]+ 264.08013 158.4
[M+Na]+ 286.06207 167.5
[M-H]- 262.06557 158.6
[M+NH4]+ 281.10667 172.4
[M+K]+ 302.03601 161.1
[M+H-H2O]+ 246.07011 151.3
[M+HCOO]- 308.07105 168.1
[M+CH3COO]- 322.08670 190.0
[M+Na-2H]- 284.04752 159.3
[M]+ 263.07230 155.4
[M]- 263.07340 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.