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

1
Patents

274.0875 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09478 159.2
[M+Na]+ 297.07672 166.7
[M-H]- 273.08022 159.0
[M+NH4]+ 292.12132 174.2
[M+K]+ 313.05066 162.3
[M+H-H2O]+ 257.08476 153.8
[M+HCOO]- 319.08570 172.7
[M+CH3COO]- 333.10135 189.4
[M+Na-2H]- 295.06217 160.5
[M]+ 274.08695 163.1
[M]- 274.08805 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