CID 3054026

70733-10-7

Structural Information

Molecular Formula
C12H14N2OS
SMILES
CC1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C
InChI
InChI=1S/C12H14N2OS/c1-6-3-4-9-8(5-6)10-11(15)13-7(2)14-12(10)16-9/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKey
FIBYLTGGYZOIDS-UHFFFAOYSA-N
Compound name
2,6-dimethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.08269 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.089966 149.0
[M+Na]+ 257.071908 161.0
[M-H]- 233.075414 151.6
[M+NH4]+ 252.116513 169.1
[M+K]+ 273.045848 155.4
[M+H-H2O]+ 217.079950 143.4
[M+HCOO]- 279.080891 163.0
[M+CH3COO]- 293.096541 161.9
[M+Na-2H]- 255.057356 152.0
[M]+ 234.08214142 151.2
[M]- 234.08323858 151.2
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.