CID 441149

C06720

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC1=CC=C[C@@]([C@H]1O)(C(=O)O)O

InChI

InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1

InChIKey

AXRMZRLNCOVFJZ-POYBYMJQSA-N

Compound name

(1R,6S)-1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.0579 Da
Monoisotopic Mass: 0.0
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]+	171.06518	133.6
[M+Na]+	193.04712	143.9
[M+NH4]+	188.09172	141.6
[M+K]+	209.02106	138.8
[M-H]-	169.05062	132.9
[M+Na-2H]-	191.03257	138.8
[M]+	170.05735	134.7
[M]-	170.05845	134.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.