CID 6862

86-87-3

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

C1=CC=C2C(=C1)C=CC=C2CC(=O)O

InChI

InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

InChIKey

PRPINYUDVPFIRX-UHFFFAOYSA-N

Compound name

2-naphthalen-1-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 715
References: 46405
Patents: 186.06808 Da
Monoisotopic Mass: 2.7
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]+	187.075356	137.3
[M+Na]+	209.057298	145.4
[M-H]-	185.060804	140.7
[M+NH4]+	204.101903	157.4
[M+K]+	225.031238	142.0
[M+H-H2O]+	169.065340	131.6
[M+HCOO]-	231.066281	159.0
[M+CH3COO]-	245.081931	180.4
[M+Na-2H]-	207.042746	144.9
[M]+	186.06753142	137.1
[M]-	186.06862858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe