CID 53873839

(3r,4r)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate

Structural Information

Molecular Formula
C7H8O4
SMILES
C1=CC(=C[C@H]([C@@H]1O)O)C(=O)O
InChI
InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1
InChIKey
HEZMWWAKWCSUCB-PHDIDXHHSA-N
Compound name
(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31983
Patents

156.04225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 128.6
[M+Na]+ 179.03147 136.2
[M-H]- 155.03497 128.7
[M+NH4]+ 174.07607 147.6
[M+K]+ 195.00541 134.3
[M+H-H2O]+ 139.03951 124.0
[M+HCOO]- 201.04045 147.9
[M+CH3COO]- 215.05610 168.5
[M+Na-2H]- 177.01692 132.7
[M]+ 156.04170 125.9
[M]- 156.04280 125.9
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

patents stripe