CID 3072277

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

Structural Information

Molecular Formula
C24H41N3O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCN(CC2)CC(C)C
InChI
InChI=1S/C24H41N3O3/c1-4-5-6-7-10-18-29-23-12-9-8-11-22(23)25-24(28)30-19-17-26-13-15-27(16-14-26)20-21(2)3/h8-9,11-12,21H,4-7,10,13-20H2,1-3H3,(H,25,28)
InChIKey
PKVLCHWVBZOTJL-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)piperazin-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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.32208 209.4
[M+Na]+ 442.30402 208.9
[M-H]- 418.30752 210.5
[M+NH4]+ 437.34862 216.0
[M+K]+ 458.27796 205.2
[M+H-H2O]+ 402.31206 197.9
[M+HCOO]- 464.31300 223.1
[M+CH3COO]- 478.32865 231.0
[M+Na-2H]- 440.28947 206.1
[M]+ 419.31425 210.8
[M]- 419.31535 210.8
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.