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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 132.8
[M+Na]+ 193.047118 141.0
[M-H]- 169.050624 133.1
[M+NH4]+ 188.091723 153.4
[M+K]+ 209.021058 139.2
[M+H-H2O]+ 153.055160 129.2
[M+HCOO]- 215.056101 151.8
[M+CH3COO]- 229.071751 171.1
[M+Na-2H]- 191.032566 137.8
[M]+ 170.05735142 130.9
[M]- 170.05844858 130.9
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

No patent data available for this compound.