CID 11500453

2-[6-chloro-3-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C15H14ClN3O2
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=C(N(C2=O)CC#N)Cl)C
InChI
InChI=1S/C15H14ClN3O2/c1-10-5-11(2)7-12(6-10)9-19-14(20)8-13(16)18(4-3-17)15(19)21/h5-8H,4,9H2,1-2H3
InChIKey
AFANZENRRMZYEW-UHFFFAOYSA-N
Compound name
2-[6-chloro-3-[(3,5-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.07745 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08473 165.5
[M+Na]+ 326.06667 179.3
[M-H]- 302.07017 168.9
[M+NH4]+ 321.11127 177.8
[M+K]+ 342.04061 172.5
[M+H-H2O]+ 286.07471 150.8
[M+HCOO]- 348.07565 179.4
[M+CH3COO]- 362.09130 214.7
[M+Na-2H]- 324.05212 167.6
[M]+ 303.07690 165.5
[M]- 303.07800 165.5
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.