CID 185831

Isoproturon-didemethyl

Structural Information

Molecular Formula

C₁₀H₁₄N₂O

SMILES

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

InChI

InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)

InChIKey

ABBKOIZWGCVCKE-UHFFFAOYSA-N

Compound name

(4-propan-2-ylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 94
Patents: 178.11061 Da
Monoisotopic Mass: 2.3
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]+	179.11789	140.1
[M+Na]+	201.09983	146.1
[M-H]-	177.10333	143.4
[M+NH4]+	196.14443	159.4
[M+K]+	217.07377	144.5
[M+H-H2O]+	161.10787	133.8
[M+HCOO]-	223.10881	164.2
[M+CH3COO]-	237.12446	186.8
[M+Na-2H]-	199.08528	144.0
[M]+	178.11006	137.6
[M]-	178.11116	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe