CID 937941

5759-76-2

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C1=CC=C(C=C1)CN2C(=O)C=C(NC2=O)Cl
InChI
InChI=1S/C11H9ClN2O2/c12-9-6-10(15)14(11(16)13-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,16)
InChIKey
HVFWAEIVJCCLQR-UHFFFAOYSA-N
Compound name
3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

61
Patents

236.03525 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.042526 146.3
[M+Na]+ 259.024468 157.8
[M-H]- 235.027974 149.6
[M+NH4]+ 254.069073 161.7
[M+K]+ 274.998408 151.5
[M+H-H2O]+ 219.032510 138.8
[M+HCOO]- 281.033451 163.6
[M+CH3COO]- 295.049101 185.7
[M+Na-2H]- 257.009916 152.9
[M]+ 236.03470142 148.1
[M]- 236.03579858 148.1
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