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

literature stripe

Patent stripe

patents stripe