CID 61121890

N-(1-carbamothioylbutyl)benzamide

Structural Information

Molecular Formula

C₁₂H₁₆N₂OS

SMILES

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

InChI

InChI=1S/C12H16N2OS/c1-2-6-10(11(13)16)14-12(15)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H2,13,16)(H,14,15)

InChIKey

BPCHAJADWLDUTN-UHFFFAOYSA-N

Compound name

N-(1-amino-1-sulfanylidenepentan-2-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.09833 Da
Monoisotopic Mass: 2.0
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]+	237.105606	154.9
[M+Na]+	259.087548	159.1
[M-H]-	235.091054	157.4
[M+NH4]+	254.132153	171.8
[M+K]+	275.061488	155.5
[M+H-H2O]+	219.095590	147.8
[M+HCOO]-	281.096531	171.8
[M+CH3COO]-	295.112181	195.5
[M+Na-2H]-	257.072996	154.6
[M]+	236.09778142	153.5
[M]-	236.09887858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.