CID 188981

Beta-dolabrin

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)

InChIKey

ZXPADFNEYYDQFL-UHFFFAOYSA-N

Compound name

2-hydroxy-6-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 76
Patents: 162.06808 Da
Monoisotopic Mass: 2.4
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]+	163.07536	126.2
[M+Na]+	185.05730	132.9
[M-H]-	161.06080	130.4
[M+NH4]+	180.10190	145.3
[M+K]+	201.03124	135.4
[M+H-H2O]+	145.06534	122.5
[M+HCOO]-	207.06628	148.1
[M+CH3COO]-	221.08193	179.1
[M+Na-2H]-	183.04275	130.9
[M]+	162.06753	123.2
[M]-	162.06863	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe