CID 91820253

4,6-dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate

Structural Information

Molecular Formula
C10H12O5
SMILES
CC1=C(C(=C(C(=C1O)C)O)C(=O)O)CO
InChI
InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)
InChIKey
WDDYGGTZWBBVIB-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-6-(hydroxymethyl)-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

212.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 142.3
[M+Na]+ 235.05769 151.8
[M-H]- 211.06119 141.9
[M+NH4]+ 230.10229 159.2
[M+K]+ 251.03163 149.1
[M+H-H2O]+ 195.06573 137.8
[M+HCOO]- 257.06667 160.6
[M+CH3COO]- 271.08232 181.2
[M+Na-2H]- 233.04314 143.3
[M]+ 212.06792 143.0
[M]- 212.06902 143.0
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.