CID 3021754

Brn 5528216

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CC(C)CC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O

InChI

InChI=1S/C16H18O2/c1-11(2)7-12-3-5-15-9-13(10-16(17)18)4-6-14(15)8-12/h3-6,8-9,11H,7,10H2,1-2H3,(H,17,18)

InChIKey

CJOVLAFQKCRCFU-UHFFFAOYSA-N

Compound name

2-[6-(2-methylpropyl)naphthalen-2-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.13068 Da
Monoisotopic Mass: 4.4
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]+	243.137956	155.9
[M+Na]+	265.119898	162.7
[M-H]-	241.123404	158.9
[M+NH4]+	260.164503	173.9
[M+K]+	281.093838	159.0
[M+H-H2O]+	225.127940	149.6
[M+HCOO]-	287.128881	175.0
[M+CH3COO]-	301.144531	194.5
[M+Na-2H]-	263.105346	159.3
[M]+	242.13013142	156.8
[M]-	242.13122858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.