CID 4141039

N'-benzoyl-n,n-diisobutylthiourea

Structural Information

Molecular Formula

C₁₆H₂₄N₂OS

SMILES

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

InChI

InChI=1S/C16H24N2OS/c1-12(2)10-18(11-13(3)4)16(20)17-15(19)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,17,19,20)

InChIKey

POOZTTICQBYMAC-UHFFFAOYSA-N

Compound name

N-[bis(2-methylpropyl)carbamothioyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 292.16095 Da
Monoisotopic Mass: 4.3
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]+	293.16823	173.2
[M+Na]+	315.15017	175.6
[M-H]-	291.15367	177.1
[M+NH4]+	310.19477	188.8
[M+K]+	331.12411	173.6
[M+H-H2O]+	275.15821	165.4
[M+HCOO]-	337.15915	188.9
[M+CH3COO]-	351.17480	211.1
[M+Na-2H]-	313.13562	170.2
[M]+	292.16040	174.8
[M]-	292.16150	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe