CID 47003418

3-{4-chloro-5h,6h,7h-cyclopenta[d]pyrimidin-2-yl}pyridine

Structural Information

Molecular Formula
C12H10ClN3
SMILES
C1CC2=C(C1)N=C(N=C2Cl)C3=CN=CC=C3
InChI
InChI=1S/C12H10ClN3/c13-11-9-4-1-5-10(9)15-12(16-11)8-3-2-6-14-7-8/h2-3,6-7H,1,4-5H2
InChIKey
SCTJKAUVNFUNMG-UHFFFAOYSA-N
Compound name
4-chloro-2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.05632 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.063596 149.3
[M+Na]+ 254.045538 159.8
[M-H]- 230.049044 152.7
[M+NH4]+ 249.090143 166.7
[M+K]+ 270.019478 153.8
[M+H-H2O]+ 214.053580 140.2
[M+HCOO]- 276.054521 164.7
[M+CH3COO]- 290.070171 161.7
[M+Na-2H]- 252.030986 155.4
[M]+ 231.05577142 150.0
[M]- 231.05686858 150.0
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.