CID 15958291

2-[3-[(3,5-dichlorophenyl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C13H9Cl2N3O2
SMILES
C1=CN(C(=O)N(C1=O)CC2=CC(=CC(=C2)Cl)Cl)CC#N
InChI
InChI=1S/C13H9Cl2N3O2/c14-10-5-9(6-11(15)7-10)8-18-12(19)1-3-17(4-2-16)13(18)20/h1,3,5-7H,4,8H2
InChIKey
YJCMITPCFJUCCD-UHFFFAOYSA-N
Compound name
2-[3-[(3,5-dichlorophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

309.00717 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01445 162.9
[M+Na]+ 331.99639 177.1
[M-H]- 307.99989 165.5
[M+NH4]+ 327.04099 175.1
[M+K]+ 347.97033 169.4
[M+H-H2O]+ 292.00443 148.9
[M+HCOO]- 354.00537 172.8
[M+CH3COO]- 368.02102 212.0
[M+Na-2H]- 329.98184 165.9
[M]+ 309.00662 162.9
[M]- 309.00772 162.9
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

No patent data available for this compound.