CID 15958287

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

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CC1=CC(=C(C(=C1)C)CN2C(=O)C=CN(C2=O)CC#N)C
InChI
InChI=1S/C16H17N3O2/c1-11-8-12(2)14(13(3)9-11)10-19-15(20)4-6-18(7-5-17)16(19)21/h4,6,8-9H,7,10H2,1-3H3
InChIKey
ZKJNRLWKMCABLN-UHFFFAOYSA-N
Compound name
2-[2,4-dioxo-3-[(2,4,6-trimethylphenyl)methyl]pyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.13208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 163.7
[M+Na]+ 306.12130 176.4
[M-H]- 282.12480 167.3
[M+NH4]+ 301.16590 176.0
[M+K]+ 322.09524 171.0
[M+H-H2O]+ 266.12934 148.4
[M+HCOO]- 328.13028 181.5
[M+CH3COO]- 342.14593 214.1
[M+Na-2H]- 304.10675 165.8
[M]+ 283.13153 162.2
[M]- 283.13263 162.2
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

No patent data available for this compound.