CID 5281565

Kawain

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1

InChIKey

XEAQIWGXBXCYFX-GUOLPTJISA-N

Compound name

(2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 112
References: 929
Patents: 230.0943 Da
Monoisotopic Mass: 2.5
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]+	231.10158	149.8
[M+Na]+	253.08352	156.9
[M-H]-	229.08702	157.0
[M+NH4]+	248.12812	166.4
[M+K]+	269.05746	155.0
[M+H-H2O]+	213.09156	142.6
[M+HCOO]-	275.09250	171.6
[M+CH3COO]-	289.10815	188.8
[M+Na-2H]-	251.06897	155.5
[M]+	230.09375	150.3
[M]-	230.09485	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe