CID 12318194

Methyl 2,3,6-trihydroxybenzoate

Structural Information

Molecular Formula
C8H8O5
SMILES
COC(=O)C1=C(C=CC(=C1O)O)O
InChI
InChI=1S/C8H8O5/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3,9-11H,1H3
InChIKey
JMHTWRAXAAZKPL-UHFFFAOYSA-N
Compound name
methyl 2,3,6-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

184.03717 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04445 133.7
[M+Na]+ 207.02639 142.8
[M-H]- 183.02989 134.4
[M+NH4]+ 202.07099 152.0
[M+K]+ 223.00033 141.2
[M+H-H2O]+ 167.03443 128.9
[M+HCOO]- 229.03537 154.3
[M+CH3COO]- 243.05102 174.0
[M+Na-2H]- 205.01184 137.7
[M]+ 184.03662 134.6
[M]- 184.03772 134.6
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.