CID 2823141

Chembl373302

Structural Information

Molecular Formula
C12H8ClN3O2
SMILES
C1=CC(=CC(=C1)Cl)CN2C=C(C(=O)NC2=O)C#N
InChI
InChI=1S/C12H8ClN3O2/c13-10-3-1-2-8(4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
InChIKey
UYEFXNGKYQXYMK-UHFFFAOYSA-N
Compound name
1-[(3-chlorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

261.03052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03780 155.5
[M+Na]+ 284.01974 168.7
[M-H]- 260.02324 157.5
[M+NH4]+ 279.06434 168.2
[M+K]+ 299.99368 161.4
[M+H-H2O]+ 244.02778 141.3
[M+HCOO]- 306.02872 169.0
[M+CH3COO]- 320.04437 202.3
[M+Na-2H]- 282.00519 159.8
[M]+ 261.02997 152.2
[M]- 261.03107 152.2
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.