CID 5273436

1079-82-9

Structural Information

Molecular Formula

C₉H₁₁N₃OS

SMILES

CC1=CC=C(C=C1)C(=O)NNC(=S)N

InChI

InChI=1S/C9H11N3OS/c1-6-2-4-7(5-3-6)8(13)11-12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)

InChIKey

MHLPQMKFPADPHO-UHFFFAOYSA-N

Compound name

[(4-methylbenzoyl)amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 209.06229 Da
Monoisotopic Mass: 0.5
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]+	210.06957	144.9
[M+Na]+	232.05151	150.8
[M-H]-	208.05501	148.2
[M+NH4]+	227.09611	163.0
[M+K]+	248.02545	147.4
[M+H-H2O]+	192.05955	138.0
[M+HCOO]-	254.06049	164.8
[M+CH3COO]-	268.07614	190.6
[M+Na-2H]-	230.03696	147.0
[M]+	209.06174	142.4
[M]-	209.06284	142.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.