CID 133623

81186-05-2

Structural Information

Molecular Formula
C20H32N2O3
SMILES
CCOC(=O)CCCCCCN1CCN(CC1)C2=CC=CC=C2OC
InChI
InChI=1S/C20H32N2O3/c1-3-25-20(23)12-6-4-5-9-13-21-14-16-22(17-15-21)18-10-7-8-11-19(18)24-2/h7-8,10-11H,3-6,9,12-17H2,1-2H3
InChIKey
ICBAZWPFWUMUGZ-UHFFFAOYSA-N
Compound name
ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

348.2413 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.24858 188.6
[M+Na]+ 371.23052 191.0
[M-H]- 347.23402 190.4
[M+NH4]+ 366.27512 198.5
[M+K]+ 387.20446 187.6
[M+H-H2O]+ 331.23856 178.0
[M+HCOO]- 393.23950 203.6
[M+CH3COO]- 407.25515 214.0
[M+Na-2H]- 369.21597 187.9
[M]+ 348.24075 190.0
[M]- 348.24185 190.0
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

patents stripe