CID 135566974

7-[(3s,4r)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3h-quinazolin-4-one

Structural Information

Molecular Formula
C19H16ClN3O2
SMILES
C1[C@@H]([C@H](CN1)C(=O)C2=CC(=CC=C2)Cl)C3=CC4=C(C=C3)C(=O)NC=N4
InChI
InChI=1S/C19H16ClN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
InChIKey
SWYGPPMJBPTZSH-CVEARBPZSA-N
Compound name
7-[(3S,4R)-4-(3-chlorobenzoyl)pyrrolidin-3-yl]-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0931 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.100376 181.6
[M+Na]+ 376.082318 190.0
[M-H]- 352.085824 185.6
[M+NH4]+ 371.126923 192.2
[M+K]+ 392.056258 181.1
[M+H-H2O]+ 336.090360 171.7
[M+HCOO]- 398.091301 191.2
[M+CH3COO]- 412.106951 190.3
[M+Na-2H]- 374.067766 182.0
[M]+ 353.09255142 179.0
[M]- 353.09364858 179.0
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.