CID 5459893

(1r,6s)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate

Structural Information

Molecular Formula
C8H10O4
SMILES
CC1=C[C@@H]([C@](C=C1)(C(=O)O)O)O
InChI
InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1
InChIKey
KWQSYZVAOWYCNP-POYBYMJQSA-N
Compound name
(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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]+ 171.06518 132.8
[M+Na]+ 193.04712 141.0
[M-H]- 169.05062 133.1
[M+NH4]+ 188.09172 153.4
[M+K]+ 209.02106 139.2
[M+H-H2O]+ 153.05516 129.2
[M+HCOO]- 215.05610 151.8
[M+CH3COO]- 229.07175 171.1
[M+Na-2H]- 191.03257 137.8
[M]+ 170.05735 130.9
[M]- 170.05845 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.