CID 894607

Mbx2329

Structural Information

Molecular Formula
C16H25NO
SMILES
CCC1=CC=CC=C1OCCN2CCCCCC2
InChI
InChI=1S/C16H25NO/c1-2-15-9-5-6-10-16(15)18-14-13-17-11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3
InChIKey
ABHDFUINPUWVJU-UHFFFAOYSA-N
Compound name
1-[2-(2-ethylphenoxy)ethyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

247.19362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.20090 157.3
[M+Na]+ 270.18284 159.3
[M-H]- 246.18634 162.0
[M+NH4]+ 265.22744 171.7
[M+K]+ 286.15678 160.4
[M+H-H2O]+ 230.19088 149.5
[M+HCOO]- 292.19182 175.0
[M+CH3COO]- 306.20747 195.8
[M+Na-2H]- 268.16829 160.3
[M]+ 247.19307 152.0
[M]- 247.19417 152.0
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.