CID 19829

3,4-dihydroxy-5-methoxybenzoic acid

Structural Information

Molecular Formula
C8H8O5
SMILES
COC1=CC(=CC(=C1O)O)C(=O)O
InChI
InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
InChIKey
KWCCUYSXAYTNKA-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

659
Patents

184.03717 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04445 133.4
[M+Na]+ 207.02639 142.4
[M-H]- 183.02989 134.1
[M+NH4]+ 202.07099 151.6
[M+K]+ 223.00033 140.8
[M+H-H2O]+ 167.03443 128.6
[M+HCOO]- 229.03537 154.0
[M+CH3COO]- 243.05102 174.7
[M+Na-2H]- 205.01184 137.4
[M]+ 184.03662 134.4
[M]- 184.03772 134.4
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

patents stripe