CID 28946

Beta-alanine, n-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 2-piperidinoethyl ester, dihydrochloride

Structural Information

Molecular Formula
C17H24N2O3
SMILES
C1CCN(CC1)CCOC(=O)CCNC2=CC=CC=CC2=O
InChI
InChI=1S/C17H24N2O3/c20-16-8-4-1-3-7-15(16)18-10-9-17(21)22-14-13-19-11-5-2-6-12-19/h1,3-4,7-8H,2,5-6,9-14H2,(H,18,20)
InChIKey
PDMFWWAUKAULTL-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.17868 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.18596 170.1
[M+Na]+ 327.16790 171.1
[M-H]- 303.17140 174.9
[M+NH4]+ 322.21250 181.8
[M+K]+ 343.14184 173.1
[M+H-H2O]+ 287.17594 161.3
[M+HCOO]- 349.17688 188.3
[M+CH3COO]- 363.19253 205.8
[M+Na-2H]- 325.15335 172.0
[M]+ 304.17813 165.3
[M]- 304.17923 165.3
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.