CID 737673

70648-87-2

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

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

InChI

InChI=1S/C10H11NO3S/c12-9(6-15-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

InChIKey

ABHZTPDZBMDHPI-UHFFFAOYSA-N

Compound name

2-(2-anilino-2-oxoethyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 225.04596 Da
Monoisotopic Mass: 1.4
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]+	226.053236	148.2
[M+Na]+	248.035178	153.7
[M-H]-	224.038684	150.1
[M+NH4]+	243.079783	165.3
[M+K]+	264.009118	150.7
[M+H-H2O]+	208.043220	141.7
[M+HCOO]-	270.044161	165.5
[M+CH3COO]-	284.059811	185.8
[M+Na-2H]-	246.020626	150.3
[M]+	225.04541142	149.4
[M]-	225.04650858	149.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.