CID 41298

1-(2,3-dihydro-1h-inden-5-yl)-2-(hexahydro-1h-azepin-1-yl)ethanone maleate

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]+ 258.18526 161.0
[M+Na]+ 280.16720 163.3
[M-H]- 256.17070 166.7
[M+NH4]+ 275.21180 177.5
[M+K]+ 296.14114 162.5
[M+H-H2O]+ 240.17524 153.8
[M+HCOO]- 302.17618 176.8
[M+CH3COO]- 316.19183 170.6
[M+Na-2H]- 278.15265 161.5
[M]+ 257.17743 153.0
[M]- 257.17853 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.