CID 146058

89567-03-3

Structural Information

Molecular Formula
C11H11ClN2OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCl
InChI
InChI=1S/C11H11ClN2OS/c12-5-8-13-10(15)9-6-3-1-2-4-7(6)16-11(9)14-8/h1-5H2,(H,13,14,15)
InChIKey
GDHMBNWVLWMONW-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

17
Patents

254.02806 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03534 150.6
[M+Na]+ 277.01728 162.8
[M-H]- 253.02078 152.8
[M+NH4]+ 272.06188 170.5
[M+K]+ 292.99122 156.1
[M+H-H2O]+ 237.02532 145.4
[M+HCOO]- 299.02626 160.4
[M+CH3COO]- 313.04191 163.1
[M+Na-2H]- 275.00273 154.3
[M]+ 254.02751 153.9
[M]- 254.02861 153.9
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.