CID 36679

Isoproturon

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

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

InChI

InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)

InChIKey

PUIYMUZLKQOUOZ-UHFFFAOYSA-N

Compound name

1,1-dimethyl-3-(4-propan-2-ylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 459
References: 36656
Patents: 206.1419 Da
Monoisotopic Mass: 2.9
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]+	207.149176	149.0
[M+Na]+	229.131118	154.4
[M-H]-	205.134624	154.0
[M+NH4]+	224.175723	168.2
[M+K]+	245.105058	154.0
[M+H-H2O]+	189.139160	142.2
[M+HCOO]-	251.140101	173.5
[M+CH3COO]-	265.155751	196.3
[M+Na-2H]-	227.116566	152.1
[M]+	206.14135142	149.4
[M]-	206.14244858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe