CID 51538

72050-77-2

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]+ 291.20671 167.7
[M+Na]+ 313.18865 169.5
[M-H]- 289.19215 171.0
[M+NH4]+ 308.23325 179.0
[M+K]+ 329.16259 170.9
[M+H-H2O]+ 273.19669 158.1
[M+HCOO]- 335.19763 183.2
[M+CH3COO]- 349.21328 202.4
[M+Na-2H]- 311.17410 169.1
[M]+ 290.19888 163.3
[M]- 290.19998 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.