CID 19603

2-heptylfuran

Structural Information

Molecular Formula
C11H18O
SMILES
CCCCCCCC1=CC=CO1
InChI
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
InChIKey
BHTUFJXTYNLISA-UHFFFAOYSA-N
Compound name
2-heptylfuran
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

396
Patents

166.13577 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.14305 139.0
[M+Na]+ 189.12499 145.5
[M-H]- 165.12849 142.6
[M+NH4]+ 184.16959 160.2
[M+K]+ 205.09893 144.9
[M+H-H2O]+ 149.13303 133.4
[M+HCOO]- 211.13397 162.9
[M+CH3COO]- 225.14962 179.6
[M+Na-2H]- 187.11044 144.8
[M]+ 166.13522 142.3
[M]- 166.13632 142.3
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