CID 5085762

85124-48-7

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

C1CC(=O)C2=CC=CC=C2CC1C(=O)O

InChI

InChI=1S/C12H12O3/c13-11-6-5-9(12(14)15)7-8-3-1-2-4-10(8)11/h1-4,9H,5-7H2,(H,14,15)

InChIKey

XUNZMNVTEDNDCE-UHFFFAOYSA-N

Compound name

9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.07864 Da
Monoisotopic Mass: 1.6
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]+	205.08592	137.9
[M+Na]+	227.06786	143.4
[M-H]-	203.07136	142.3
[M+NH4]+	222.11246	156.1
[M+K]+	243.04180	145.2
[M+H-H2O]+	187.07590	134.0
[M+HCOO]-	249.07684	156.6
[M+CH3COO]-	263.09249	185.1
[M+Na-2H]-	225.05331	142.8
[M]+	204.07809	133.2
[M]-	204.07919	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe