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]+ 260.20088 162.1
[M+Na]+ 282.18282 163.6
[M-H]- 258.18632 166.5
[M+NH4]+ 277.22742 177.9
[M+K]+ 298.15676 162.7
[M+H-H2O]+ 242.19086 155.0
[M+HCOO]- 304.19180 176.3
[M+CH3COO]- 318.20745 171.0
[M+Na-2H]- 280.16827 162.2
[M]+ 259.19305 153.0
[M]- 259.19415 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.