CID 162345016

Ns00133300

Structural Information

Molecular Formula

C₁₄H₁₃ClO₃

SMILES

C[C@@H](C1=CC2=CC(=C(C=C2C=C1)OC)Cl)C(=O)O

InChI

InChI=1S/C14H13ClO3/c1-8(14(16)17)9-3-4-10-7-13(18-2)12(15)6-11(10)5-9/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1

InChIKey

AHQRTLMKKDBTOI-QMMMGPOBSA-N

Compound name

(2S)-2-(7-chloro-6-methoxynaphthalen-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.05533 Da
Monoisotopic Mass: 4.0
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]+	265.062606	154.3
[M+Na]+	287.044548	163.7
[M-H]-	263.048054	158.0
[M+NH4]+	282.089153	172.6
[M+K]+	303.018488	159.4
[M+H-H2O]+	247.052590	149.5
[M+HCOO]-	309.053531	170.0
[M+CH3COO]-	323.069181	195.5
[M+Na-2H]-	285.029996	157.9
[M]+	264.05478142	158.8
[M]-	264.05587858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.