CID 11790484

8-(2-furyl)octanoic acid

Structural Information

Molecular Formula
C12H18O3
SMILES
C1=COC(=C1)CCCCCCCC(=O)O
InChI
InChI=1S/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,13,14)
InChIKey
SXQRVQKQTIWUKR-UHFFFAOYSA-N
Compound name
8-(furan-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

210.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 150.0
[M+Na]+ 233.11482 155.6
[M-H]- 209.11832 152.2
[M+NH4]+ 228.15942 168.4
[M+K]+ 249.08876 154.5
[M+H-H2O]+ 193.12286 144.2
[M+HCOO]- 255.12380 171.7
[M+CH3COO]- 269.13945 183.7
[M+Na-2H]- 231.10027 153.5
[M]+ 210.12505 153.4
[M]- 210.12615 153.4
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