CID 131753146

Hispolone

Structural Information

Molecular Formula
C12H12O4
SMILES
CC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)O)\O
InChI
InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2-,10-6-
InChIKey
QDVIEIMMEUCFMW-IMVLGZNNSA-N
Compound name
(3Z,5Z)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

71
Patents

220.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 147.6
[M+Na]+ 243.06278 154.6
[M-H]- 219.06628 147.4
[M+NH4]+ 238.10738 164.1
[M+K]+ 259.03672 150.7
[M+H-H2O]+ 203.07082 142.4
[M+HCOO]- 265.07176 166.2
[M+CH3COO]- 279.08741 181.2
[M+Na-2H]- 241.04823 148.9
[M]+ 220.07301 146.0
[M]- 220.07411 146.0
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