CID 608480

83881-48-5

Structural Information

Molecular Formula
C22H27ClN2O3
SMILES
COC(=O)COCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN2O3/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-10,22H,11-17H2,1H3
InChIKey
BYCHNMFDSQCCDD-UHFFFAOYSA-N
Compound name
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

402.17102 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17830 196.2
[M+Na]+ 425.16024 199.3
[M-H]- 401.16374 201.1
[M+NH4]+ 420.20484 204.0
[M+K]+ 441.13418 193.9
[M+H-H2O]+ 385.16828 184.8
[M+HCOO]- 447.16922 206.2
[M+CH3COO]- 461.18487 220.2
[M+Na-2H]- 423.14569 195.4
[M]+ 402.17047 197.2
[M]- 402.17157 197.2
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