CID 41300

1h-azepine-1-ethanol, hexahydro-alpha-(2,3-dihydro-1h-inden-5-yl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H25NO
SMILES
C1CCCN(CC1)CC(C2=CC3=C(CCC3)C=C2)O
InChI
InChI=1S/C17H25NO/c19-17(13-18-10-3-1-2-4-11-18)16-9-8-14-6-5-7-15(14)12-16/h8-9,12,17,19H,1-7,10-11,13H2
InChIKey
DKFMSSUIUFZPQM-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1936 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.200876 162.1
[M+Na]+ 282.182818 163.6
[M-H]- 258.186324 166.5
[M+NH4]+ 277.227423 177.9
[M+K]+ 298.156758 162.7
[M+H-H2O]+ 242.190860 155.0
[M+HCOO]- 304.191801 176.3
[M+CH3COO]- 318.207451 171.0
[M+Na-2H]- 280.168266 162.2
[M]+ 259.19305142 153.0
[M]- 259.19414858 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.