CID 3021604

2,6-dihydroxy-4-(hydroxymethyl)benzoic acid

Structural Information

Molecular Formula
C8H8O5
SMILES
C1=C(C=C(C(=C1O)C(=O)O)O)CO
InChI
InChI=1S/C8H8O5/c9-3-4-1-5(10)7(8(12)13)6(11)2-4/h1-2,9-11H,3H2,(H,12,13)
InChIKey
YNXCONKSDCFRFV-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-4-(hydroxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

184.03717 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.044446 134.4
[M+Na]+ 207.026388 142.9
[M-H]- 183.029894 133.6
[M+NH4]+ 202.070993 151.8
[M+K]+ 223.000328 140.4
[M+H-H2O]+ 167.034430 129.7
[M+HCOO]- 229.035371 153.4
[M+CH3COO]- 243.051021 172.4
[M+Na-2H]- 205.011836 137.8
[M]+ 184.03662142 133.5
[M]- 184.03771858 133.5
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