CID 87639820

1-(4,6-dichloropyrimidin-5-yl)propan-1-one

Structural Information

Molecular Formula
C7H6Cl2N2O
SMILES
CCC(=O)C1=C(N=CN=C1Cl)Cl
InChI
InChI=1S/C7H6Cl2N2O/c1-2-4(12)5-6(8)10-3-11-7(5)9/h3H,2H2,1H3
InChIKey
BUVRFQPDAORILD-UHFFFAOYSA-N
Compound name
1-(4,6-dichloropyrimidin-5-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

203.98572 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.992996 134.9
[M+Na]+ 226.974938 145.9
[M-H]- 202.978444 135.5
[M+NH4]+ 222.019543 152.8
[M+K]+ 242.948878 141.5
[M+H-H2O]+ 186.982980 129.3
[M+HCOO]- 248.983921 147.0
[M+CH3COO]- 262.999571 183.5
[M+Na-2H]- 224.960386 140.5
[M]+ 203.98517142 138.6
[M]- 203.98626858 138.6
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