CID 4413713

Methyl 2,4-dihydroxy-3-formylbenzoate

Structural Information

Molecular Formula
C9H8O5
SMILES
COC(=O)C1=C(C(=C(C=C1)O)C=O)O
InChI
InChI=1S/C9H8O5/c1-14-9(13)5-2-3-7(11)6(4-10)8(5)12/h2-4,11-12H,1H3
InChIKey
YYUAKVMGFMRTGB-UHFFFAOYSA-N
Compound name
methyl 3-formyl-2,4-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

196.03717 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 135.9
[M+Na]+ 219.02639 145.3
[M-H]- 195.02989 137.9
[M+NH4]+ 214.07099 154.4
[M+K]+ 235.00033 143.8
[M+H-H2O]+ 179.03443 130.8
[M+HCOO]- 241.03537 158.0
[M+CH3COO]- 255.05102 178.6
[M+Na-2H]- 217.01184 140.0
[M]+ 196.03662 138.4
[M]- 196.03772 138.4
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