CID 44257558

(s)-4'-hydroxy-4-methoxydalbergione

Structural Information

Molecular Formula
C16H14O4
SMILES
COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=C(C=C2)O
InChI
InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m0/s1
InChIKey
DLCVFIMWFKVRTM-LBPRGKRZSA-N
Compound name
2-[(1S)-1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.0892 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 158.1
[M+Na]+ 293.07842 166.4
[M-H]- 269.08192 164.0
[M+NH4]+ 288.12302 173.9
[M+K]+ 309.05236 162.6
[M+H-H2O]+ 253.08646 151.1
[M+HCOO]- 315.08740 179.3
[M+CH3COO]- 329.10305 197.3
[M+Na-2H]- 291.06387 159.8
[M]+ 270.08865 159.3
[M]- 270.08975 159.3
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.