CID 67219

(8-chloro-1-naphthylthio)acetic acid

Structural Information

Molecular Formula

C₁₂H₉ClO₂S

SMILES

C1=CC2=C(C(=C1)SCC(=O)O)C(=CC=C2)Cl

InChI

InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)

InChIKey

WPNAGQJVWAFQJV-UHFFFAOYSA-N

Compound name

2-(8-chloronaphthalen-1-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 252.00117 Da
Monoisotopic Mass: 3.9
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]+	253.008446	148.6
[M+Na]+	274.990388	158.3
[M-H]-	250.993894	152.3
[M+NH4]+	270.034993	167.9
[M+K]+	290.964328	152.6
[M+H-H2O]+	234.998430	144.3
[M+HCOO]-	296.999371	160.6
[M+CH3COO]-	311.015021	189.1
[M+Na-2H]-	272.975836	152.5
[M]+	252.00062142	153.3
[M]-	252.00171858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe