CID 10375436

2-(phenylsulfanyl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CCC(C(=O)O)SC1=CC=CC=C1

InChI

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

InChIKey

GTMBPAXUQQLAGD-UHFFFAOYSA-N

Compound name

2-phenylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1127
Patents: 196.0558 Da
Monoisotopic Mass: 3.0
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]+	197.06308	141.7
[M+Na]+	219.04502	148.0
[M-H]-	195.04852	143.9
[M+NH4]+	214.08962	160.6
[M+K]+	235.01896	145.3
[M+H-H2O]+	179.05306	136.0
[M+HCOO]-	241.05400	157.7
[M+CH3COO]-	255.06965	180.4
[M+Na-2H]-	217.03047	143.3
[M]+	196.05525	143.2
[M]-	196.05635	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe