CID 3705368

5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

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 155.6
[M+Na]+ 291.03292 168.1
[M-H]- 267.03642 157.9
[M+NH4]+ 286.07752 175.1
[M+K]+ 307.00686 161.2
[M+H-H2O]+ 251.04096 150.4
[M+HCOO]- 313.04190 164.9
[M+CH3COO]- 327.05755 167.9
[M+Na-2H]- 289.01837 158.0
[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.