CID 85977024

3-formyl-4-hydroxy-5-methoxybenzoic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
COC1=CC(=CC(=C1O)C=O)C(=O)O
InChI
InChI=1S/C9H8O5/c1-14-7-3-5(9(12)13)2-6(4-10)8(7)11/h2-4,11H,1H3,(H,12,13)
InChIKey
NVMAXLFQPXSKTG-UHFFFAOYSA-N
Compound name
3-formyl-4-hydroxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

196.03717 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 135.7
[M+Na]+ 219.02639 145.0
[M-H]- 195.02989 137.6
[M+NH4]+ 214.07099 154.1
[M+K]+ 235.00033 143.5
[M+H-H2O]+ 179.03443 130.6
[M+HCOO]- 241.03537 157.7
[M+CH3COO]- 255.05102 179.3
[M+Na-2H]- 217.01184 139.8
[M]+ 196.03662 138.3
[M]- 196.03772 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

patents stripe