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]+ 454.30641 215.4
[M+Na]+ 476.28835 214.8
[M-H]- 452.29185 219.3
[M+NH4]+ 471.33295 219.8
[M+K]+ 492.26229 209.3
[M+H-H2O]+ 436.29639 202.0
[M+HCOO]- 498.29733 230.2
[M+CH3COO]- 512.31298 234.8
[M+Na-2H]- 474.27380 214.2
[M]+ 453.29858 215.4
[M]- 453.29968 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.