CID 171233

1-(furan-3-yl)pentane-2,4-diol

Structural Information

Molecular Formula
C9H14O3
SMILES
CC(CC(CC1=COC=C1)O)O
InChI
InChI=1S/C9H14O3/c1-7(10)4-9(11)5-8-2-3-12-6-8/h2-3,6-7,9-11H,4-5H2,1H3
InChIKey
VTUSNBRLKKKEAC-UHFFFAOYSA-N
Compound name
1-(furan-3-yl)pentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

170.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 138.4
[M+Na]+ 193.083518 144.2
[M-H]- 169.087024 139.8
[M+NH4]+ 188.128123 157.7
[M+K]+ 209.057458 144.0
[M+H-H2O]+ 153.091560 133.3
[M+HCOO]- 215.092501 158.4
[M+CH3COO]- 229.108151 173.9
[M+Na-2H]- 191.068966 141.7
[M]+ 170.09375142 138.8
[M]- 170.09484858 138.8
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

patents stripe