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

0
Patents

245.01227 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01955 150.3
[M+Na]+ 268.00149 160.7
[M-H]- 244.00499 152.1
[M+NH4]+ 263.04609 166.6
[M+K]+ 283.97543 155.3
[M+H-H2O]+ 228.00953 142.0
[M+HCOO]- 290.01047 160.4
[M+CH3COO]- 304.02612 162.0
[M+Na-2H]- 265.98694 152.4
[M]+ 245.01172 151.3
[M]- 245.01282 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

No patent data available for this compound.