CID 3072265

Carbamic acid, (2-(heptyloxy)phenyl)-, 2-(4-ethyl-1-piperazinyl)ethyl ester, dihydrochloride

Structural Information

Molecular Formula
C22H37N3O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCN(CC2)CC
InChI
InChI=1S/C22H37N3O3/c1-3-5-6-7-10-18-27-21-12-9-8-11-20(21)23-22(26)28-19-17-25-15-13-24(4-2)14-16-25/h8-9,11-12H,3-7,10,13-19H2,1-2H3,(H,23,26)
InChIKey
CXJRPPGZXMKJFM-UHFFFAOYSA-N
Compound name
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.28348 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.29076 200.5
[M+Na]+ 414.27270 201.1
[M-H]- 390.27620 201.8
[M+NH4]+ 409.31730 208.3
[M+K]+ 430.24664 197.3
[M+H-H2O]+ 374.28074 189.1
[M+HCOO]- 436.28168 215.9
[M+CH3COO]- 450.29733 224.3
[M+Na-2H]- 412.25815 199.4
[M]+ 391.28293 201.8
[M]- 391.28403 201.8
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.