CID 3062960

99518-91-9

Structural Information

Molecular Formula
C21H23ClN2O2
SMILES
C1CN(CCN1CC2C(COC2=O)C3=CC=CC=C3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H23ClN2O2/c22-17-7-4-8-18(13-17)24-11-9-23(10-12-24)14-19-20(15-26-21(19)25)16-5-2-1-3-6-16/h1-8,13,19-20H,9-12,14-15H2
InChIKey
AOTIXLLFVWQUDL-UHFFFAOYSA-N
Compound name
3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1448 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15208 190.8
[M+Na]+ 393.13402 196.3
[M-H]- 369.13752 200.1
[M+NH4]+ 388.17862 200.6
[M+K]+ 409.10796 190.4
[M+H-H2O]+ 353.14206 179.6
[M+HCOO]- 415.14300 201.1
[M+CH3COO]- 429.15865 199.4
[M+Na-2H]- 391.11947 188.4
[M]+ 370.14425 188.0
[M]- 370.14535 188.0
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.