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]+ 404.29076 203.5
[M+Na]+ 426.27270 204.1
[M-H]- 402.27620 204.7
[M+NH4]+ 421.31730 210.8
[M+K]+ 442.24664 199.4
[M+H-H2O]+ 386.28074 192.1
[M+HCOO]- 448.28168 218.8
[M+CH3COO]- 462.29733 226.5
[M+Na-2H]- 424.25815 201.9
[M]+ 403.28293 204.5
[M]- 403.28403 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.