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]+ 194.15395 142.0
[M+Na]+ 216.13589 145.1
[M-H]- 192.13939 146.7
[M+NH4]+ 211.18049 158.3
[M+K]+ 232.10983 146.6
[M+H-H2O]+ 176.14393 135.1
[M+HCOO]- 238.14487 159.2
[M+CH3COO]- 252.16052 153.0
[M+Na-2H]- 214.12134 144.8
[M]+ 193.14612 134.8
[M]- 193.14722 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.