CID 53619937

2-(5-methylfuran-2-yl)azepane

Structural Information

Molecular Formula
C11H17NO
SMILES
CC1=CC=C(O1)C2CCCCCN2
InChI
InChI=1S/C11H17NO/c1-9-6-7-11(13-9)10-5-3-2-4-8-12-10/h6-7,10,12H,2-5,8H2,1H3
InChIKey
QGDVTEBOBGTUQK-UHFFFAOYSA-N
Compound name
2-(5-methylfuran-2-yl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.13101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.13829 137.5
[M+Na]+ 202.12023 141.0
[M-H]- 178.12373 142.4
[M+NH4]+ 197.16483 154.4
[M+K]+ 218.09417 142.8
[M+H-H2O]+ 162.12827 130.9
[M+HCOO]- 224.12921 155.1
[M+CH3COO]- 238.14486 148.9
[M+Na-2H]- 200.10568 140.9
[M]+ 179.13046 130.0
[M]- 179.13156 130.0
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.