CID 81157

6649-75-8

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

C1CSC(=N)N1CC(=O)C2=CC=CC=C2

InChI

InChI=1S/C11H12N2OS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9/h1-5,12H,6-8H2

InChIKey

BWBNCWBMASOYQZ-UHFFFAOYSA-N

Compound name

2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 220.06703 Da
Monoisotopic Mass: 1.9
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]+	221.074306	148.1
[M+Na]+	243.056248	154.8
[M-H]-	219.059754	153.4
[M+NH4]+	238.100853	166.9
[M+K]+	259.030188	151.0
[M+H-H2O]+	203.064290	141.0
[M+HCOO]-	265.065231	165.6
[M+CH3COO]-	279.080881	187.1
[M+Na-2H]-	241.041696	148.8
[M]+	220.06648142	146.1
[M]-	220.06757858	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe