CID 3705368

728908-04-1

Structural Information

Molecular Formula
C12H13ClN2OS
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)NC(=N3)CCl
InChI
InChI=1S/C12H13ClN2OS/c1-6-2-3-7-8(4-6)17-12-10(7)11(16)14-9(5-13)15-12/h6H,2-5H2,1H3,(H,14,15,16)
InChIKey
JGLLKEGGYWYAEE-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-7-methyl-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

268.0437 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05098 155.9
[M+Na]+ 291.03292 170.8
[M+NH4]+ 286.07752 165.7
[M+K]+ 307.00686 162.3
[M-H]- 267.03642 158.0
[M+Na-2H]- 289.01837 160.4
[M]+ 268.04315 159.5
[M]- 268.04425 159.5
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.