CID 161819

1-ipomeanol

Structural Information

Molecular Formula
C9H12O3
SMILES
CC(=O)CCC(C1=COC=C1)O
InChI
InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6,9,11H,2-3H2,1H3
InChIKey
IGGLYMZTLQKWGT-UHFFFAOYSA-N
Compound name
5-(furan-3-yl)-5-hydroxypentan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

168.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 136.5
[M+Na]+ 191.067858 143.0
[M-H]- 167.071364 139.3
[M+NH4]+ 186.112463 156.5
[M+K]+ 207.041798 143.2
[M+H-H2O]+ 151.075900 131.3
[M+HCOO]- 213.076841 158.1
[M+CH3COO]- 227.092491 175.6
[M+Na-2H]- 189.053306 140.3
[M]+ 168.07809142 138.1
[M]- 168.07918858 138.1
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