CID 229507

5454-03-5

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1CCC(=O)C2=C(C1)C=CC(=C2)O

InChI

InChI=1S/C11H12O2/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7,12H,1-4H2

InChIKey

HLXSWBJLBDPTAV-UHFFFAOYSA-N

Compound name

3-hydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 176.08372 Da
Monoisotopic Mass: 2.2
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]+	177.09100	131.9
[M+Na]+	199.07294	137.9
[M-H]-	175.07644	136.4
[M+NH4]+	194.11754	151.4
[M+K]+	215.04688	139.3
[M+H-H2O]+	159.08098	128.2
[M+HCOO]-	221.08192	151.5
[M+CH3COO]-	235.09757	180.2
[M+Na-2H]-	197.05839	138.3
[M]+	176.08317	126.7
[M]-	176.08427	126.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe