CID 1245

Vanillylmandelic acid

Structural Information

Molecular Formula

C₉H₁₀O₅

SMILES

COC1=C(C=CC(=C1)C(C(=O)O)O)O

InChI

InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)

InChIKey

CGQCWMIAEPEHNQ-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2124
References: 3518
Patents: 198.05283 Da
Monoisotopic Mass: -0.2
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]+	199.06011	139.9
[M+Na]+	221.04205	150.0
[M+NH4]+	216.08665	145.6
[M+K]+	237.01599	147.4
[M-H]-	197.04555	138.6
[M+Na-2H]-	219.02750	143.3
[M]+	198.05228	140.6
[M]-	198.05338	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe