CID 27348

Brn 1322752

Structural Information

Molecular Formula
C16H23N3O2
SMILES
CC(=O)NC1=CC=C(C(=O)C=C1)NCCN2CCCCC2
InChI
InChI=1S/C16H23N3O2/c1-13(20)18-14-5-7-15(16(21)8-6-14)17-9-12-19-10-3-2-4-11-19/h5-8H,2-4,9-12H2,1H3,(H,17,21)(H,18,20)
InChIKey
WMTZJNDPQRKXJU-UHFFFAOYSA-N
Compound name
N-[5-oxo-4-(2-piperidin-1-ylethylamino)cyclohepta-1,3,6-trien-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.17902 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.186296 167.7
[M+Na]+ 312.168238 169.4
[M-H]- 288.171744 173.0
[M+NH4]+ 307.212843 180.0
[M+K]+ 328.142178 171.3
[M+H-H2O]+ 272.176280 158.9
[M+HCOO]- 334.177221 187.0
[M+CH3COO]- 348.192871 206.9
[M+Na-2H]- 310.153686 169.7
[M]+ 289.17847142 161.0
[M]- 289.17956858 161.0
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.