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]+ 180.138286 137.5
[M+Na]+ 202.120228 141.0
[M-H]- 178.123734 142.4
[M+NH4]+ 197.164833 154.4
[M+K]+ 218.094168 142.8
[M+H-H2O]+ 162.128270 130.9
[M+HCOO]- 224.129211 155.1
[M+CH3COO]- 238.144861 148.9
[M+Na-2H]- 200.105676 140.9
[M]+ 179.13046142 130.0
[M]- 179.13155858 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.