CID 3860934

610274-01-6

Structural Information

Molecular Formula
C12H13ClN2S
SMILES
CC1CCC2=C(C1)SC3=C2C(=NC(=N3)C)Cl
InChI
InChI=1S/C12H13ClN2S/c1-6-3-4-8-9(5-6)16-12-10(8)11(13)14-7(2)15-12/h6H,3-5H2,1-2H3
InChIKey
DNHPYCAMLHXYLU-UHFFFAOYSA-N
Compound name
4-chloro-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0488 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.05608 152.7
[M+Na]+ 275.03802 165.6
[M-H]- 251.04152 156.4
[M+NH4]+ 270.08262 173.7
[M+K]+ 291.01196 159.6
[M+H-H2O]+ 235.04606 147.1
[M+HCOO]- 297.04700 163.1
[M+CH3COO]- 311.06265 165.8
[M+Na-2H]- 273.02347 155.3
[M]+ 252.04825 157.7
[M]- 252.04935 157.7
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.