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]+ 354.10038 181.6
[M+Na]+ 376.08232 190.0
[M-H]- 352.08582 185.6
[M+NH4]+ 371.12692 192.2
[M+K]+ 392.05626 181.1
[M+H-H2O]+ 336.09036 171.7
[M+HCOO]- 398.09130 191.2
[M+CH3COO]- 412.10695 190.3
[M+Na-2H]- 374.06777 182.0
[M]+ 353.09255 179.0
[M]- 353.09365 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.