CID 5280034

2-pyridinecarbonitrile, 4-[[6-(5-chloro-3-methylbenzoyl)-3,4-dihydro-5-(1-methylethyl)-2,4-dioxo-1(2h)-pyrimidinyl]methyl]-

Structural Information

Molecular Formula
C22H19ClN4O3
SMILES
CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)C#N)C(C)C
InChI
InChI=1S/C22H19ClN4O3/c1-12(2)18-19(20(28)15-6-13(3)7-16(23)9-15)27(22(30)26-21(18)29)11-14-4-5-25-17(8-14)10-24/h4-9,12H,11H2,1-3H3,(H,26,29,30)
InChIKey
GBZAPMJAINUXMI-UHFFFAOYSA-N
Compound name
4-[[6-(3-chloro-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.11456 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12184 199.6
[M+Na]+ 445.10378 211.2
[M-H]- 421.10728 202.3
[M+NH4]+ 440.14838 204.6
[M+K]+ 461.07772 202.5
[M+H-H2O]+ 405.11182 182.4
[M+HCOO]- 467.11276 208.0
[M+CH3COO]- 481.12841 234.0
[M+Na-2H]- 443.08923 197.1
[M]+ 422.11401 197.8
[M]- 422.11511 197.8
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

No patent data available for this compound.