CID 3072279

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

Structural Information

Molecular Formula
C27H39N3O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C27H39N3O3/c1-2-3-4-5-11-21-32-26-15-10-9-14-25(26)28-27(31)33-22-20-29-16-18-30(19-17-29)23-24-12-7-6-8-13-24/h6-10,12-15H,2-5,11,16-23H2,1H3,(H,28,31)
InChIKey
MEFDRJWVJOPQFD-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.29913 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.306406 215.4
[M+Na]+ 476.288348 214.8
[M-H]- 452.291854 219.3
[M+NH4]+ 471.332953 219.8
[M+K]+ 492.262288 209.3
[M+H-H2O]+ 436.296390 202.0
[M+HCOO]- 498.297331 230.2
[M+CH3COO]- 512.312981 234.8
[M+Na-2H]- 474.273796 214.2
[M]+ 453.29858142 215.4
[M]- 453.29967858 215.4
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.