CID 3034380

Diafenthiuron

Structural Information

Molecular Formula

C₂₃H₃₂N₂OS

SMILES

CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2

InChI

InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)

InChIKey

WOWBFOBYOAGEEA-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 28
References: 46432
Patents: 384.22354 Da
Monoisotopic Mass: 6.0
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]+	385.23082	196.1
[M+Na]+	407.21276	199.7
[M-H]-	383.21626	202.1
[M+NH4]+	402.25736	208.0
[M+K]+	423.18670	194.9
[M+H-H2O]+	367.22080	187.8
[M+HCOO]-	429.22174	209.9
[M+CH3COO]-	443.23739	228.1
[M+Na-2H]-	405.19821	193.4
[M]+	384.22299	198.5
[M]-	384.22409	198.5

Literature stripe

literature stripe

Patent stripe

patents stripe