CID 440977

(1r,6s)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

Structural Information

Molecular Formula
C7H8O4
SMILES
C1=C[C@@H]([C@](C=C1)(C(=O)O)O)O
InChI
InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1
InChIKey
PUCYIVFXTPWJDD-CAHLUQPWSA-N
Compound name
(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

156.04225 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 129.3
[M+Na]+ 179.03147 137.0
[M-H]- 155.03497 129.4
[M+NH4]+ 174.07607 150.1
[M+K]+ 195.00541 135.3
[M+H-H2O]+ 139.03951 125.6
[M+HCOO]- 201.04045 148.6
[M+CH3COO]- 215.05610 166.8
[M+Na-2H]- 177.01692 135.4
[M]+ 156.04170 126.7
[M]- 156.04280 126.7
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.