CID 2402155

3-chloro-5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene

Structural Information

Molecular Formula
C11H10Cl2N2S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N=C3Cl)CCl
InChI
InChI=1S/C11H10Cl2N2S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2
InChIKey
JDLGNDFPKYNLCY-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

271.99417 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00145 154.2
[M+Na]+ 294.98339 166.7
[M-H]- 270.98689 156.9
[M+NH4]+ 290.02799 174.3
[M+K]+ 310.95733 160.2
[M+H-H2O]+ 254.99143 148.9
[M+HCOO]- 316.99237 159.8
[M+CH3COO]- 331.00802 166.5
[M+Na-2H]- 292.96884 157.1
[M]+ 271.99362 159.2
[M]- 271.99472 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe