CID 15957725

Schembl6086089

Structural Information

Molecular Formula
C23H21N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2C#N)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H21N3O3/c1-4-19-20(21(27)18-10-14(2)9-15(3)11-18)26(23(29)25-22(19)28)13-17-8-6-5-7-16(17)12-24/h5-11H,4,13H2,1-3H3,(H,25,28,29)
InChIKey
NIVUJFNIULPKIH-UHFFFAOYSA-N
Compound name
2-[[6-(3,5-dimethylbenzoyl)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

387.1583 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16558 197.0
[M+Na]+ 410.14752 208.2
[M-H]- 386.15102 201.2
[M+NH4]+ 405.19212 203.9
[M+K]+ 426.12146 199.9
[M+H-H2O]+ 370.15556 179.9
[M+HCOO]- 432.15650 211.4
[M+CH3COO]- 446.17215 230.3
[M+Na-2H]- 408.13297 195.1
[M]+ 387.15775 193.6
[M]- 387.15885 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe