CID 969678

57001-43-1

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=S)N

InChI

InChI=1S/C11H10N2O2S/c12-9(16)5-6-13-10(14)7-3-1-2-4-8(7)11(13)15/h1-4H,5-6H2,(H2,12,16)

InChIKey

DJQBXHATCJIPIV-UHFFFAOYSA-N

Compound name

3-(1,3-dioxoisoindol-2-yl)propanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 19
Patents: 234.0463 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]+	235.053576	150.0
[M+Na]+	257.035518	159.5
[M-H]-	233.039024	153.3
[M+NH4]+	252.080123	169.7
[M+K]+	273.009458	155.1
[M+H-H2O]+	217.043560	144.3
[M+HCOO]-	279.044501	166.9
[M+CH3COO]-	293.060151	191.6
[M+Na-2H]-	255.020966	150.3
[M]+	234.04575142	151.4
[M]-	234.04684858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe