CID 3072269

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

Structural Information

Molecular Formula
C24H41N3O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCN(CC2)CCCC
InChI
InChI=1S/C24H41N3O3/c1-3-5-7-8-11-20-29-23-13-10-9-12-22(23)25-24(28)30-21-19-27-17-15-26(16-18-27)14-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3,(H,25,28)
InChIKey
BUAQMOCXWDVEEG-UHFFFAOYSA-N
Compound name
2-(4-butylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.3148 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.32208 208.9
[M+Na]+ 442.30402 208.7
[M-H]- 418.30752 209.9
[M+NH4]+ 437.34862 215.6
[M+K]+ 458.27796 204.5
[M+H-H2O]+ 402.31206 197.2
[M+HCOO]- 464.31300 223.7
[M+CH3COO]- 478.32865 230.1
[M+Na-2H]- 440.28947 206.8
[M]+ 419.31425 211.0
[M]- 419.31535 211.0
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.