CID 63754

4(3h)-quinazolinone, 3-(4-(1-pyrrolidinyl)-2-butynyl)-, dihydrochloride

Structural Information

Molecular Formula
C16H17N3O
SMILES
C1CCN(C1)CC#CCN2C=NC3=CC=CC=C3C2=O
InChI
InChI=1S/C16H17N3O/c20-16-14-7-1-2-8-15(14)17-13-19(16)12-6-5-11-18-9-3-4-10-18/h1-2,7-8,13H,3-4,9-12H2
InChIKey
GMXPNIFLXULTRU-UHFFFAOYSA-N
Compound name
3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13718 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 161.6
[M+Na]+ 290.126398 171.4
[M-H]- 266.129904 161.4
[M+NH4]+ 285.171003 174.3
[M+K]+ 306.100338 162.9
[M+H-H2O]+ 250.134440 145.2
[M+HCOO]- 312.135381 173.5
[M+CH3COO]- 326.151031 170.1
[M+Na-2H]- 288.111846 163.7
[M]+ 267.13663142 154.3
[M]- 267.13772858 154.3
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.