CID 15958286

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

Structural Information

Molecular Formula
C15H15N3O2
SMILES
CC1=C(C=C(C=C1)CN2C(=O)C=CN(C2=O)CC#N)C
InChI
InChI=1S/C15H15N3O2/c1-11-3-4-13(9-12(11)2)10-18-14(19)5-7-17(8-6-16)15(18)20/h3-5,7,9H,8,10H2,1-2H3
InChIKey
UJXIKHXUCBISIC-UHFFFAOYSA-N
Compound name
2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.11642 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12370 160.1
[M+Na]+ 292.10564 172.4
[M-H]- 268.10914 163.4
[M+NH4]+ 287.15024 172.6
[M+K]+ 308.07958 167.0
[M+H-H2O]+ 252.11368 144.7
[M+HCOO]- 314.11462 178.2
[M+CH3COO]- 328.13027 210.3
[M+Na-2H]- 290.09109 163.3
[M]+ 269.11587 157.9
[M]- 269.11697 157.9
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.