CID 11617311

2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-6-piperazin-1-yl-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=C(N(C2=O)CC#N)N3CCNCC3)C
InChI
InChI=1S/C19H23N5O2/c1-14-9-15(2)11-16(10-14)13-24-18(25)12-17(22-7-4-21-5-8-22)23(6-3-20)19(24)26/h9-12,21H,4-8,13H2,1-2H3
InChIKey
DOJPIZLOPICMQS-UHFFFAOYSA-N
Compound name
2-[3-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-6-piperazin-1-ylpyrimidin-1-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.18518 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19246 183.8
[M+Na]+ 376.17440 192.8
[M-H]- 352.17790 184.3
[M+NH4]+ 371.21900 189.1
[M+K]+ 392.14834 184.9
[M+H-H2O]+ 336.18244 165.5
[M+HCOO]- 398.18338 193.6
[M+CH3COO]- 412.19903 190.1
[M+Na-2H]- 374.15985 183.3
[M]+ 353.18463 175.8
[M]- 353.18573 175.8
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.