CID 3020610

85305-28-8

Structural Information

Molecular Formula
C14H22O6
SMILES
CC(CC(C1=C(C(=C(C=C1)O)O)C(CC(C)O)O)O)O
InChI
InChI=1S/C14H22O6/c1-7(15)5-11(18)9-3-4-10(17)14(20)13(9)12(19)6-8(2)16/h3-4,7-8,11-12,15-20H,5-6H2,1-2H3
InChIKey
LLYJFEWETFSPJK-UHFFFAOYSA-N
Compound name
3,4-bis(1,3-dihydroxybutyl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.14163 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.148906 166.6
[M+Na]+ 309.130848 170.3
[M-H]- 285.134354 162.0
[M+NH4]+ 304.175453 178.1
[M+K]+ 325.104788 168.1
[M+H-H2O]+ 269.138890 161.2
[M+HCOO]- 331.139831 177.5
[M+CH3COO]- 345.155481 192.4
[M+Na-2H]- 307.116296 162.1
[M]+ 286.14108142 164.3
[M]- 286.14217858 164.3
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.