CID 493714

(1r,2s)-1-(5-methyl-3-furyl)propane-1,2,3-triol

Structural Information

Molecular Formula
C8H12O4
SMILES
CC1=CC(=CO1)[C@H]([C@H](CO)O)O
InChI
InChI=1S/C8H12O4/c1-5-2-6(4-12-5)8(11)7(10)3-9/h2,4,7-11H,3H2,1H3/t7-,8+/m0/s1
InChIKey
LNQWSCLHWGILCZ-JGVFFNPUSA-N
Compound name
(1R,2S)-1-(5-methylfuran-3-yl)propane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

172.07356 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.4
[M+Na]+ 195.06278 143.0
[M-H]- 171.06628 136.9
[M+NH4]+ 190.10738 155.1
[M+K]+ 211.03672 142.7
[M+H-H2O]+ 155.07082 131.7
[M+HCOO]- 217.07176 155.4
[M+CH3COO]- 231.08741 171.8
[M+Na-2H]- 193.04823 139.2
[M]+ 172.07301 136.4
[M]- 172.07411 136.4
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

No patent data available for this compound.