CID 54501182

2-[3-(ethylsulfanyl)phenyl]acetic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CCSC1=CC=CC(=C1)CC(=O)O

InChI

InChI=1S/C10H12O2S/c1-2-13-9-5-3-4-8(6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChIKey

YCNSIAMNVFIXRR-UHFFFAOYSA-N

Compound name

2-(3-ethylsulfanylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 196.0558 Da
Monoisotopic Mass: 2.6
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]+	197.06308	140.7
[M+Na]+	219.04502	148.2
[M-H]-	195.04852	143.2
[M+NH4]+	214.08962	160.1
[M+K]+	235.01896	145.0
[M+H-H2O]+	179.05306	135.1
[M+HCOO]-	241.05400	157.7
[M+CH3COO]-	255.06965	180.6
[M+Na-2H]-	217.03047	142.8
[M]+	196.05525	143.2
[M]-	196.05635	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe