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 129.8
[M+Na]+ 179.03147 140.0
[M+NH4]+ 174.07607 138.0
[M+K]+ 195.00541 134.8
[M-H]- 155.03497 129.1
[M+Na-2H]- 177.01692 135.5
[M]+ 156.04170 130.8
[M]- 156.04280 130.8
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