CID 3072275

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

Structural Information

Molecular Formula
C23H37N3O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCN(CC2)CC=C
InChI
InChI=1S/C23H37N3O3/c1-3-5-6-7-10-19-28-22-12-9-8-11-21(22)24-23(27)29-20-18-26-16-14-25(13-4-2)15-17-26/h4,8-9,11-12H,2-3,5-7,10,13-20H2,1H3,(H,24,27)
InChIKey
YXGXFUCLJXKQIN-UHFFFAOYSA-N
Compound name
2-(4-prop-2-enylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.28348 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.290756 203.5
[M+Na]+ 426.272698 204.1
[M-H]- 402.276204 204.7
[M+NH4]+ 421.317303 210.8
[M+K]+ 442.246638 199.4
[M+H-H2O]+ 386.280740 192.1
[M+HCOO]- 448.281681 218.8
[M+CH3COO]- 462.297331 226.5
[M+Na-2H]- 424.258146 201.9
[M]+ 403.28293142 204.5
[M]- 403.28402858 204.5
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.