CID 237761

N,n-dimethyl{[(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)methyl]sulfanyl}carbothioamide

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S₂

SMILES

CN(C)C(=S)SCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H12N2O2S2/c1-13(2)12(17)18-7-14-10(15)8-5-3-4-6-9(8)11(14)16/h3-6H,7H2,1-2H3

InChIKey

YQNNGDCTYQHJCM-UHFFFAOYSA-N

Compound name

(1,3-dioxoisoindol-2-yl)methyl N,N-dimethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 280.03403 Da
Monoisotopic Mass: 2.6
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]+	281.041306	160.6
[M+Na]+	303.023248	169.8
[M-H]-	279.026754	165.3
[M+NH4]+	298.067853	179.6
[M+K]+	318.997188	165.7
[M+H-H2O]+	263.031290	154.9
[M+HCOO]-	325.032231	172.5
[M+CH3COO]-	339.047881	201.7
[M+Na-2H]-	301.008696	159.4
[M]+	280.03348142	165.4
[M]-	280.03457858	165.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.