CID 9942292

Osmundacetone

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC(=O)/C=C/C1=CC(=C(C=C1)O)O

InChI

InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+

InChIKey

YIFZKRGUGKLILR-NSCUHMNNSA-N

Compound name

(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 186
Patents: 178.06299 Da
Monoisotopic Mass: 1.8
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]+	179.07027	135.8
[M+Na]+	201.05221	144.1
[M-H]-	177.05571	137.3
[M+NH4]+	196.09681	154.9
[M+K]+	217.02615	141.1
[M+H-H2O]+	161.06025	130.8
[M+HCOO]-	223.06119	157.1
[M+CH3COO]-	237.07684	176.0
[M+Na-2H]-	199.03766	139.9
[M]+	178.06244	135.3
[M]-	178.06354	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe