CID 3044495

57421-31-5

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CC(C1CCCCC2=CC=CC=C12)C(=O)O

InChI

InChI=1S/C14H18O2/c1-10(14(15)16)12-8-4-2-6-11-7-3-5-9-13(11)12/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H,15,16)

InChIKey

YYJVMDNZCFWWIV-UHFFFAOYSA-N

Compound name

2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.13068 Da
Monoisotopic Mass: 3.7
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]+	219.137956	144.9
[M+Na]+	241.119898	148.3
[M-H]-	217.123404	148.6
[M+NH4]+	236.164503	162.4
[M+K]+	257.093838	150.0
[M+H-H2O]+	201.127940	140.8
[M+HCOO]-	263.128881	161.6
[M+CH3COO]-	277.144531	189.3
[M+Na-2H]-	239.105346	148.2
[M]+	218.13013142	139.2
[M]-	218.13122858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.