CID 51536

72050-76-1

Structural Information

Molecular Formula
C16H24N2O2
SMILES
CN1CCN(CC1)CCOC(=O)CC2C=CC=CC=C2
InChI
InChI=1S/C16H24N2O2/c1-17-8-10-18(11-9-17)12-13-20-16(19)14-15-6-4-2-3-5-7-15/h2-7,15H,8-14H2,1H3
InChIKey
JMSPKPSFCKIIIM-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)ethyl 2-cyclohepta-2,4,6-trien-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.18378 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.19106 163.4
[M+Na]+ 299.17300 165.6
[M-H]- 275.17650 166.9
[M+NH4]+ 294.21760 175.3
[M+K]+ 315.14694 167.2
[M+H-H2O]+ 259.18104 153.9
[M+HCOO]- 321.18198 179.3
[M+CH3COO]- 335.19763 199.6
[M+Na-2H]- 297.15845 165.4
[M]+ 276.18323 158.7
[M]- 276.18433 158.7
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.