CID 26028

13452-19-2

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

CSC(C(=O)N)NC(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H12N2O2S/c1-15-10(8(11)13)12-9(14)7-5-3-2-4-6-7/h2-6,10H,1H3,(H2,11,13)(H,12,14)

InChIKey

VNPRISCHSXHWNJ-UHFFFAOYSA-N

Compound name

N-(2-amino-1-methylsulfanyl-2-oxoethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.06195 Da
Monoisotopic Mass: 0.9
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]+	225.069226	149.3
[M+Na]+	247.051168	154.2
[M-H]-	223.054674	152.1
[M+NH4]+	242.095773	166.6
[M+K]+	263.025108	151.6
[M+H-H2O]+	207.059210	142.4
[M+HCOO]-	269.060151	167.1
[M+CH3COO]-	283.075801	191.6
[M+Na-2H]-	245.036616	150.1
[M]+	224.06140142	148.6
[M]-	224.06249858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.