CID 129851001

Chebi:167385

Structural Information

Molecular Formula
C9H10O5
SMILES
CC1=C(C(=C(C=C1O)O)C(=O)O)CO
InChI
InChI=1S/C9H10O5/c1-4-5(3-10)8(9(13)14)7(12)2-6(4)11/h2,10-12H,3H2,1H3,(H,13,14)
InChIKey
FNQLRCIVBGMHTI-UHFFFAOYSA-N
Compound name
4,6-dihydroxy-2-(hydroxymethyl)-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.05283 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.060106 138.4
[M+Na]+ 221.042048 147.4
[M-H]- 197.045554 137.8
[M+NH4]+ 216.086653 155.6
[M+K]+ 237.015988 144.8
[M+H-H2O]+ 181.050090 133.8
[M+HCOO]- 243.051031 157.1
[M+CH3COO]- 257.066681 176.8
[M+Na-2H]- 219.027496 140.6
[M]+ 198.05228142 138.3
[M]- 198.05337858 138.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.