CID 442809

(r)-4-methoxydalbergione

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2

InChI

InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1

InChIKey

RGSUZUQISVAJJF-GFCCVEGCSA-N

Compound name

2-methoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19
Patents: 254.0943 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.10158	155.0
[M+Na]+	277.08352	163.0
[M-H]-	253.08702	162.0
[M+NH4]+	272.12812	172.0
[M+K]+	293.05746	159.3
[M+H-H2O]+	237.09156	147.8
[M+HCOO]-	299.09250	177.6
[M+CH3COO]-	313.10815	196.3
[M+Na-2H]-	275.06897	157.9
[M]+	254.09375	156.2
[M]-	254.09485	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe