CID 14144

Nafcaproic acid

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CCC(CC)(C1=CC=CC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C16H18O2/c1-3-16(4-2,15(17)18)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3,(H,17,18)

InChIKey

NONNPKGLUCHFEW-UHFFFAOYSA-N

Compound name

2-ethyl-2-naphthalen-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 39
Patents: 242.13068 Da
Monoisotopic Mass: 4.3
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	156.3
[M+Na]+	265.119898	163.0
[M-H]-	241.123404	159.2
[M+NH4]+	260.164503	174.3
[M+K]+	281.093838	159.2
[M+H-H2O]+	225.127940	150.4
[M+HCOO]-	287.128881	175.0
[M+CH3COO]-	301.144531	192.8
[M+Na-2H]-	263.105346	162.4
[M]+	242.13013142	157.1
[M]-	242.13122858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe