CID 51538

2,4,6-cycloheptatriene-1-acetic acid, 3-(4-methylpiperazin-1-yl)propyl ester, hydrochloride

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CN1CCN(CC1)CCCOC(=O)CC2C=CC=CC=C2
InChI
InChI=1S/C17H26N2O2/c1-18-10-12-19(13-11-18)9-6-14-21-17(20)15-16-7-4-2-3-5-8-16/h2-5,7-8,16H,6,9-15H2,1H3
InChIKey
AJPSIRNKTJRZBJ-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazin-1-yl)propyl 2-cyclohepta-2,4,6-trien-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.206706 167.7
[M+Na]+ 313.188648 169.5
[M-H]- 289.192154 171.0
[M+NH4]+ 308.233253 179.0
[M+K]+ 329.162588 170.9
[M+H-H2O]+ 273.196690 158.1
[M+HCOO]- 335.197631 183.2
[M+CH3COO]- 349.213281 202.4
[M+Na-2H]- 311.174096 169.1
[M]+ 290.19888142 163.3
[M]- 290.19997858 163.3
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.