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]+ 290.18630 167.7
[M+Na]+ 312.16824 169.4
[M-H]- 288.17174 173.0
[M+NH4]+ 307.21284 180.0
[M+K]+ 328.14218 171.3
[M+H-H2O]+ 272.17628 158.9
[M+HCOO]- 334.17722 187.0
[M+CH3COO]- 348.19287 206.9
[M+Na-2H]- 310.15369 169.7
[M]+ 289.17847 161.0
[M]- 289.17957 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.