CID 50390

69352-80-3

Structural Information

Molecular Formula
C16H23NO3
SMILES
C1COCCN1CCCOC(=O)CC2C=CC=CC=C2
InChI
InChI=1S/C16H23NO3/c18-16(14-15-6-3-1-2-4-7-15)20-11-5-8-17-9-12-19-13-10-17/h1-4,6-7,15H,5,8-14H2
InChIKey
PNMRIDKJIDNZAF-UHFFFAOYSA-N
Compound name
3-morpholin-4-ylpropyl 2-cyclohepta-2,4,6-trien-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 162.2
[M+Na]+ 300.15702 163.4
[M-H]- 276.16052 167.3
[M+NH4]+ 295.20162 173.7
[M+K]+ 316.13096 166.5
[M+H-H2O]+ 260.16506 153.9
[M+HCOO]- 322.16600 178.7
[M+CH3COO]- 336.18165 198.0
[M+Na-2H]- 298.14247 165.5
[M]+ 277.16725 158.5
[M]- 277.16835 158.5
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.