CID 3072271

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

Structural Information

Molecular Formula
C25H43N3O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCN(CC2)CCCCC
InChI
InChI=1S/C25H43N3O3/c1-3-5-7-8-12-21-30-24-14-10-9-13-23(24)26-25(29)31-22-20-28-18-16-27(17-19-28)15-11-6-4-2/h9-10,13-14H,3-8,11-12,15-22H2,1-2H3,(H,26,29)
InChIKey
YLFVQMQVPYLGPB-UHFFFAOYSA-N
Compound name
2-(4-pentylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.33044 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.33772 213.2
[M+Na]+ 456.31966 212.5
[M-H]- 432.32316 213.9
[M+NH4]+ 451.36426 219.2
[M+K]+ 472.29360 208.0
[M+H-H2O]+ 416.32770 201.2
[M+HCOO]- 478.32864 227.5
[M+CH3COO]- 492.34429 233.0
[M+Na-2H]- 454.30511 210.5
[M]+ 433.32989 215.5
[M]- 433.33099 215.5
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.