CID 414137

5-hexyl-2,4-dihydroxybenzenesulfonic acid

Structural Information

Molecular Formula
C12H18O5S
SMILES
CCCCCCC1=CC(=C(C=C1O)O)S(=O)(=O)O
InChI
InChI=1S/C12H18O5S/c1-2-3-4-5-6-9-7-12(18(15,16)17)11(14)8-10(9)13/h7-8,13-14H,2-6H2,1H3,(H,15,16,17)
InChIKey
YVERZAZYTFUQAG-UHFFFAOYSA-N
Compound name
5-hexyl-2,4-dihydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0875 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.094776 159.2
[M+Na]+ 297.076718 166.7
[M-H]- 273.080224 159.0
[M+NH4]+ 292.121323 174.2
[M+K]+ 313.050658 162.3
[M+H-H2O]+ 257.084760 153.8
[M+HCOO]- 319.085701 172.7
[M+CH3COO]- 333.101351 189.4
[M+Na-2H]- 295.062166 160.5
[M]+ 274.08695142 163.1
[M]- 274.08804858 163.1
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