CID 699511

23922-04-5

Structural Information

Molecular Formula
C11H12N2S2
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=S)N1
InChI
InChI=1S/C11H12N2S2/c1-6-12-10(14)9-7-4-2-3-5-8(7)15-11(9)13-6/h2-5H2,1H3,(H,12,13,14)
InChIKey
YLQYIQCHQZYLQB-UHFFFAOYSA-N
Compound name
2-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.04419 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05147 144.9
[M+Na]+ 259.03341 157.2
[M-H]- 235.03691 147.0
[M+NH4]+ 254.07801 165.1
[M+K]+ 275.00735 150.4
[M+H-H2O]+ 219.04145 140.3
[M+HCOO]- 281.04239 153.9
[M+CH3COO]- 295.05804 157.4
[M+Na-2H]- 257.01886 147.4
[M]+ 236.04364 146.3
[M]- 236.04474 146.3
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.