CID 41298

Ethanone, 1-(2,3-dihydro-1h-inden-5-yl)-2-(hexahydro-1h-azepin-1-yl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H23NO
SMILES
C1CCCN(CC1)CC(=O)C2=CC3=C(CCC3)C=C2
InChI
InChI=1S/C17H23NO/c19-17(13-18-10-3-1-2-4-11-18)16-9-8-14-6-5-7-15(14)12-16/h8-9,12H,1-7,10-11,13H2
InChIKey
XYRUKHQCQOYNFR-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.17798 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.185256 161.0
[M+Na]+ 280.167198 163.3
[M-H]- 256.170704 166.7
[M+NH4]+ 275.211803 177.5
[M+K]+ 296.141138 162.5
[M+H-H2O]+ 240.175240 153.8
[M+HCOO]- 302.176181 176.8
[M+CH3COO]- 316.191831 170.6
[M+Na-2H]- 278.152646 161.5
[M]+ 257.17743142 153.0
[M]- 257.17852858 153.0
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.