CID 3061389

79106-47-1

Structural Information

Molecular Formula
C21H23Cl2N3O2
SMILES
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)CC(C4=CC(=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C21H23Cl2N3O2/c22-17-6-5-14(11-18(17)23)20(27)13-25-9-7-16(8-10-25)26-12-15-3-1-2-4-19(15)24-21(26)28/h1-6,11,16,20,27H,7-10,12-13H2,(H,24,28)
InChIKey
GDUGGYGPCCVQIG-UHFFFAOYSA-N
Compound name
3-[1-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

419.11673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12401 196.7
[M+Na]+ 442.10595 202.1
[M-H]- 418.10945 198.2
[M+NH4]+ 437.15055 203.2
[M+K]+ 458.07989 193.3
[M+H-H2O]+ 402.11399 185.9
[M+HCOO]- 464.11493 195.3
[M+CH3COO]- 478.13058 202.1
[M+Na-2H]- 440.09140 194.9
[M]+ 419.11618 192.2
[M]- 419.11728 192.2
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

patents stripe