CID 699515

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

Structural Information

Molecular Formula
C10H9ClN2S
SMILES
C1CCC2=C(C1)C3=C(S2)N=CN=C3Cl
InChI
InChI=1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2
InChIKey
PRNJDUCSVXTOTN-UHFFFAOYSA-N
Compound name
4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

96
Patents

224.0175 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.02478 142.8
[M+Na]+ 247.00672 155.0
[M-H]- 223.01022 146.2
[M+NH4]+ 242.05132 164.4
[M+K]+ 262.98066 149.5
[M+H-H2O]+ 207.01476 137.2
[M+HCOO]- 269.01570 154.1
[M+CH3COO]- 283.03135 156.3
[M+Na-2H]- 244.99217 147.9
[M]+ 224.01695 146.4
[M]- 224.01805 146.4
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