CID 3809716

733030-56-3

Structural Information

Molecular Formula
C13H15ClN2OS
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)NC(=N3)C(C)Cl
InChI
InChI=1S/C13H15ClN2OS/c1-6-3-4-8-9(5-6)18-13-10(8)12(17)15-11(16-13)7(2)14/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKey
GUTITAIFXWJJGE-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-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

282.05936 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06664 160.2
[M+Na]+ 305.04858 174.4
[M+NH4]+ 300.09318 169.6
[M+K]+ 321.02252 166.5
[M-H]- 281.05208 162.0
[M+Na-2H]- 303.03403 164.1
[M]+ 282.05881 163.5
[M]- 282.05991 163.5
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.