CID 53485882

4,6-dichloro-2-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde

Structural Information

Molecular Formula
C9H9Cl2N3O
SMILES
C1CCN(C1)C2=NC(=C(C(=N2)Cl)C=O)Cl
InChI
InChI=1S/C9H9Cl2N3O/c10-7-6(5-15)8(11)13-9(12-7)14-3-1-2-4-14/h5H,1-4H2
InChIKey
QPQPNBHOKOYKQT-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

245.01227 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.019546 150.3
[M+Na]+ 268.001488 160.7
[M-H]- 244.004994 152.1
[M+NH4]+ 263.046093 166.6
[M+K]+ 283.975428 155.3
[M+H-H2O]+ 228.009530 142.0
[M+HCOO]- 290.010471 160.4
[M+CH3COO]- 304.026121 162.0
[M+Na-2H]- 265.986936 152.4
[M]+ 245.01172142 151.3
[M]- 245.01281858 151.3
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

patents stripe