CID 591773

Methyl haematommate

Structural Information

Molecular Formula

C₁₀H₁₀O₅

SMILES

CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O

InChI

InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3

InChIKey

PXFMUVDLJWXOQM-UHFFFAOYSA-N

Compound name

methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 20
Patents: 210.05283 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.06011	139.7
[M+Na]+	233.04205	149.6
[M-H]-	209.04555	141.9
[M+NH4]+	228.08665	157.9
[M+K]+	249.01599	147.9
[M+H-H2O]+	193.05009	134.7
[M+HCOO]-	255.05103	161.4
[M+CH3COO]-	269.06668	183.0
[M+Na-2H]-	231.02750	142.6
[M]+	210.05228	143.0
[M]-	210.05338	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe