CID 66897

(benzylthio)acetic acid

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

C1=CC=C(C=C1)CSCC(=O)O

InChI

InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChIKey

AWLVTQRRKPBQEQ-UHFFFAOYSA-N

Compound name

2-benzylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 416
Patents: 182.04015 Da
Monoisotopic Mass: 2.1
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]+	183.04743	136.9
[M+Na]+	205.02937	144.0
[M-H]-	181.03287	139.3
[M+NH4]+	200.07397	156.5
[M+K]+	221.00331	141.0
[M+H-H2O]+	165.03741	131.3
[M+HCOO]-	227.03835	154.3
[M+CH3COO]-	241.05400	176.5
[M+Na-2H]-	203.01482	140.1
[M]+	182.03960	138.6
[M]-	182.04070	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe