CID 77845

2-octylfuran

Structural Information

Molecular Formula
C12H20O
SMILES
CCCCCCCCC1=CC=CO1
InChI
InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
InChIKey
RADIRWIUSSENFC-UHFFFAOYSA-N
Compound name
2-octylfuran
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

119
Patents

180.15141 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 143.7
[M+Na]+ 203.14063 149.9
[M-H]- 179.14413 147.2
[M+NH4]+ 198.18523 164.4
[M+K]+ 219.11457 148.9
[M+H-H2O]+ 163.14867 138.0
[M+HCOO]- 225.14961 167.3
[M+CH3COO]- 239.16526 182.6
[M+Na-2H]- 201.12608 148.9
[M]+ 180.15086 147.5
[M]- 180.15196 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe