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]+ 199.06011 138.4
[M+Na]+ 221.04205 147.4
[M-H]- 197.04555 137.8
[M+NH4]+ 216.08665 155.6
[M+K]+ 237.01599 144.8
[M+H-H2O]+ 181.05009 133.8
[M+HCOO]- 243.05103 157.1
[M+CH3COO]- 257.06668 176.8
[M+Na-2H]- 219.02750 140.6
[M]+ 198.05228 138.3
[M]- 198.05338 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.