CID 66728

(2-naphthylthio)acetic acid

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

C1=CC=C2C=C(C=CC2=C1)SCC(=O)O

InChI

InChI=1S/C12H10O2S/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)

InChIKey

VMZMOCBDKZHRGU-UHFFFAOYSA-N

Compound name

2-naphthalen-2-ylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 102
Patents: 218.04015 Da
Monoisotopic Mass: 3.3
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]+	219.04743	143.9
[M+Na]+	241.02937	152.0
[M-H]-	217.03287	147.2
[M+NH4]+	236.07397	163.3
[M+K]+	257.00331	147.8
[M+H-H2O]+	201.03741	138.2
[M+HCOO]-	263.03835	160.3
[M+CH3COO]-	277.05400	184.2
[M+Na-2H]-	239.01482	148.7
[M]+	218.03960	146.1
[M]-	218.04070	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe