CID 53621883

2-(5-ethylfuran-2-yl)azepane

Structural Information

Molecular Formula
C12H19NO
SMILES
CCC1=CC=C(O1)C2CCCCCN2
InChI
InChI=1S/C12H19NO/c1-2-10-7-8-12(14-10)11-6-4-3-5-9-13-11/h7-8,11,13H,2-6,9H2,1H3
InChIKey
MBILJSJRGXSZTP-UHFFFAOYSA-N
Compound name
2-(5-ethylfuran-2-yl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.14667 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.153946 142.0
[M+Na]+ 216.135888 145.1
[M-H]- 192.139394 146.7
[M+NH4]+ 211.180493 158.3
[M+K]+ 232.109828 146.6
[M+H-H2O]+ 176.143930 135.1
[M+HCOO]- 238.144871 159.2
[M+CH3COO]- 252.160521 153.0
[M+Na-2H]- 214.121336 144.8
[M]+ 193.14612142 134.8
[M]- 193.14721858 134.8
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.