CID 27375

Chlorotoluron

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂O

SMILES

CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl

InChI

InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)

InChIKey

JXCGFZXSOMJFOA-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-methylphenyl)-1,1-dimethylurea

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 110
References: 29222
Patents: 212.07164 Da
Monoisotopic Mass: 2.4
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]+	213.07892	145.9
[M+Na]+	235.06086	154.1
[M-H]-	211.06436	151.3
[M+NH4]+	230.10546	166.1
[M+K]+	251.03480	151.7
[M+H-H2O]+	195.06890	140.5
[M+HCOO]-	257.06984	167.6
[M+CH3COO]-	271.08549	194.3
[M+Na-2H]-	233.04631	150.1
[M]+	212.07109	148.7
[M]-	212.07219	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe