CID 789817

4-chloro-6,7-dihydro-5h-cyclopenta[4,5]thieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C9H7ClN2S
SMILES
C1CC2=C(C1)SC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2
InChIKey
JKXJMJPJOYMQSK-UHFFFAOYSA-N
Compound name
12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

210.00185 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.009126 141.5
[M+Na]+ 232.991068 155.3
[M-H]- 208.994574 145.8
[M+NH4]+ 228.035673 165.7
[M+K]+ 248.965008 150.5
[M+H-H2O]+ 192.999110 136.7
[M+HCOO]- 255.000051 155.4
[M+CH3COO]- 269.015701 156.2
[M+Na-2H]- 230.976516 144.9
[M]+ 210.00130142 147.1
[M]- 210.00239858 147.1
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