CID 416363

52208-11-4

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCSC(=N)N

InChI

InChI=1S/C11H11N3O2S/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16/h1-4H,5-6H2,(H3,12,13)

InChIKey

XXNPWNLDWANULI-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 249.0572 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]+	250.064476	153.3
[M+Na]+	272.046418	161.8
[M-H]-	248.049924	156.4
[M+NH4]+	267.091023	172.0
[M+K]+	288.020358	157.4
[M+H-H2O]+	232.054460	147.1
[M+HCOO]-	294.055401	171.2
[M+CH3COO]-	308.071051	196.1
[M+Na-2H]-	270.031866	154.4
[M]+	249.05665142	153.8
[M]-	249.05774858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe