CID 5282145

(e)-3-[(5s,6r)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid

Structural Information

Molecular Formula
C9H10O4
SMILES
C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)O)O)O
InChI
InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m0/s1
InChIKey
AEUBLTTWYCDTGM-HXOXMVQHSA-N
Compound name
(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2
Patents

182.0579 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 136.7
[M+Na]+ 205.047118 143.8
[M-H]- 181.050624 136.5
[M+NH4]+ 200.091723 154.7
[M+K]+ 221.021058 140.9
[M+H-H2O]+ 165.055160 131.8
[M+HCOO]- 227.056101 155.5
[M+CH3COO]- 241.071751 173.1
[M+Na-2H]- 203.032566 139.8
[M]+ 182.05735142 133.9
[M]- 182.05844858 133.9
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.