CID 59171105

1400229-72-2

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1CC2=CC=CC=C2CCC1C(=O)O

InChI

InChI=1S/C12H14O2/c13-12(14)11-7-5-9-3-1-2-4-10(9)6-8-11/h1-4,11H,5-8H2,(H,13,14)

InChIKey

FGVCREOLYLRJCU-UHFFFAOYSA-N

Compound name

6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 190.09938 Da
Monoisotopic Mass: 2.5
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]+	191.10666	136.5
[M+Na]+	213.08860	141.0
[M-H]-	189.09210	140.5
[M+NH4]+	208.13320	155.1
[M+K]+	229.06254	142.5
[M+H-H2O]+	173.09664	132.6
[M+HCOO]-	235.09758	154.8
[M+CH3COO]-	249.11323	182.8
[M+Na-2H]-	211.07405	141.9
[M]+	190.09883	130.7
[M]-	190.09993	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe