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

8
Patents

203.98572 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.99300 134.9
[M+Na]+ 226.97494 145.9
[M-H]- 202.97844 135.5
[M+NH4]+ 222.01954 152.8
[M+K]+ 242.94888 141.5
[M+H-H2O]+ 186.98298 129.3
[M+HCOO]- 248.98392 147.0
[M+CH3COO]- 262.99957 183.5
[M+Na-2H]- 224.96039 140.5
[M]+ 203.98517 138.6
[M]- 203.98627 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