CID 15956649

Chembl199628

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₂S

SMILES

CC(C)(C)NC(=O)NC(=S)NC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H17N3O2S/c1-13(2,3)16-11(18)15-12(19)14-10(17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H3,14,15,16,17,18,19)

InChIKey

QKPYEQQRCXWJFK-UHFFFAOYSA-N

Compound name

N-(tert-butylcarbamoylcarbamothioyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 279.10416 Da
Monoisotopic Mass: 3.1
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]+	280.11144	165.9
[M+Na]+	302.09338	169.5
[M-H]-	278.09688	168.9
[M+NH4]+	297.13798	181.1
[M+K]+	318.06732	166.6
[M+H-H2O]+	262.10142	158.6
[M+HCOO]-	324.10236	183.0
[M+CH3COO]-	338.11801	202.5
[M+Na-2H]-	300.07883	167.6
[M]+	279.10361	164.8
[M]-	279.10471	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe