CID 212098

23905-29-5

Structural Information

Molecular Formula
C21H27N3O2
SMILES
CCCCCN1C(=O)C2=CC=CC=C2N(C1=O)CC#CCN3CCCC3
InChI
InChI=1S/C21H27N3O2/c1-2-3-6-17-24-20(25)18-11-4-5-12-19(18)23(21(24)26)16-10-9-15-22-13-7-8-14-22/h4-5,11-12H,2-3,6-8,13-17H2,1H3
InChIKey
DHAOPEQXRJEILI-UHFFFAOYSA-N
Compound name
3-pentyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.21033 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 184.2
[M+Na]+ 376.19955 193.5
[M-H]- 352.20305 183.9
[M+NH4]+ 371.24415 194.1
[M+K]+ 392.17349 184.2
[M+H-H2O]+ 336.20759 167.4
[M+HCOO]- 398.20853 194.9
[M+CH3COO]- 412.22418 218.1
[M+Na-2H]- 374.18500 182.6
[M]+ 353.20978 179.7
[M]- 353.21088 179.7
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.