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]+ 354.217606 184.2
[M+Na]+ 376.199548 193.5
[M-H]- 352.203054 183.9
[M+NH4]+ 371.244153 194.1
[M+K]+ 392.173488 184.2
[M+H-H2O]+ 336.207590 167.4
[M+HCOO]- 398.208531 194.9
[M+CH3COO]- 412.224181 218.1
[M+Na-2H]- 374.184996 182.6
[M]+ 353.20978142 179.7
[M]- 353.21087858 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.