CID 9149887

3-(2-methoxynaphthalen-1-yl)propanoic acid

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

COC1=C(C2=CC=CC=C2C=C1)CCC(=O)O

InChI

InChI=1S/C14H14O3/c1-17-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)

InChIKey

AUVKOEHVYGYIKP-UHFFFAOYSA-N

Compound name

3-(2-methoxynaphthalen-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 230.0943 Da
Monoisotopic Mass: 2.9
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]+	231.10158	149.6
[M+Na]+	253.08352	157.5
[M-H]-	229.08702	152.9
[M+NH4]+	248.12812	168.1
[M+K]+	269.05746	154.4
[M+H-H2O]+	213.09156	143.4
[M+HCOO]-	275.09250	170.7
[M+CH3COO]-	289.10815	189.7
[M+Na-2H]-	251.06897	155.4
[M]+	230.09375	152.0
[M]-	230.09485	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe