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]+ 277.191056 163.4
[M+Na]+ 299.172998 165.6
[M-H]- 275.176504 166.9
[M+NH4]+ 294.217603 175.3
[M+K]+ 315.146938 167.2
[M+H-H2O]+ 259.181040 153.9
[M+HCOO]- 321.181981 179.3
[M+CH3COO]- 335.197631 199.6
[M+Na-2H]- 297.158446 165.4
[M]+ 276.18323142 158.7
[M]- 276.18432858 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.