CID 5276663

849502-04-1

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17)
InChIKey
CTWCJFCPDSXELE-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

250.0509 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 150.8
[M+Na]+ 273.04012 162.8
[M-H]- 249.04362 154.4
[M+NH4]+ 268.08472 166.0
[M+K]+ 289.01406 156.3
[M+H-H2O]+ 233.04816 143.3
[M+HCOO]- 295.04910 167.7
[M+CH3COO]- 309.06475 189.9
[M+Na-2H]- 271.02557 156.1
[M]+ 250.05035 153.4
[M]- 250.05145 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe