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]+ 235.08997 149.0
[M+Na]+ 257.07191 161.0
[M-H]- 233.07541 151.6
[M+NH4]+ 252.11651 169.1
[M+K]+ 273.04585 155.4
[M+H-H2O]+ 217.07995 143.4
[M+HCOO]- 279.08089 163.0
[M+CH3COO]- 293.09654 161.9
[M+Na-2H]- 255.05736 152.0
[M]+ 234.08214 151.2
[M]- 234.08324 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.