CID 5321977

Torachrysone

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC

InChI

InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3

InChIKey

BIJOPUWEMBBDEG-UHFFFAOYSA-N

Compound name

1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 235
Patents: 246.0892 Da
Monoisotopic Mass: 3.0
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]+	247.096476	151.6
[M+Na]+	269.078418	161.7
[M-H]-	245.081924	154.7
[M+NH4]+	264.123023	169.6
[M+K]+	285.052358	158.7
[M+H-H2O]+	229.086460	146.2
[M+HCOO]-	291.087401	171.3
[M+CH3COO]-	305.103051	193.2
[M+Na-2H]-	267.063866	155.0
[M]+	246.08865142	154.9
[M]-	246.08974858	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe