CID 384353

Nsc674060

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1CCC(=O)C2=C(C1)C=CC=C2O

InChI

InChI=1S/C11H12O2/c12-9-6-2-1-4-8-5-3-7-10(13)11(8)9/h3,5,7,13H,1-2,4,6H2

InChIKey

CMBPOXXNLJWMMA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.08372 Da
Monoisotopic Mass: 2.8
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]+	177.090996	131.9
[M+Na]+	199.072938	137.9
[M-H]-	175.076444	136.4
[M+NH4]+	194.117543	151.4
[M+K]+	215.046878	139.3
[M+H-H2O]+	159.080980	128.2
[M+HCOO]-	221.081921	151.5
[M+CH3COO]-	235.097571	180.2
[M+Na-2H]-	197.058386	138.3
[M]+	176.08317142	126.7
[M]-	176.08426858	126.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe