CID 51445

Lr 19731

Structural Information

Molecular Formula
C21H21ClN2O3
SMILES
C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H21ClN2O3/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKey
QPIRWBYRKYGHDQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

40
Patents

384.12408 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.131356 192.5
[M+Na]+ 407.113298 200.1
[M-H]- 383.116804 203.2
[M+NH4]+ 402.157903 200.6
[M+K]+ 423.087238 195.5
[M+H-H2O]+ 367.121340 181.6
[M+HCOO]- 429.122281 204.8
[M+CH3COO]- 443.137931 202.1
[M+Na-2H]- 405.098746 192.6
[M]+ 384.12353142 194.5
[M]- 384.12462858 194.5
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

patents stripe