CID 15958284

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 270.123696 160.1
[M+Na]+ 292.105638 172.4
[M-H]- 268.109144 163.4
[M+NH4]+ 287.150243 172.6
[M+K]+ 308.079578 167.0
[M+H-H2O]+ 252.113680 144.7
[M+HCOO]- 314.114621 178.2
[M+CH3COO]- 328.130271 210.3
[M+Na-2H]- 290.091086 163.3
[M]+ 269.11587142 157.9
[M]- 269.11696858 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.