CID 19587

Buturon

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O

SMILES

CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)

InChIKey

BYYMILHAKOURNM-UHFFFAOYSA-N

Compound name

1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 6304
Patents: 236.07164 Da
Monoisotopic Mass: 3.0
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]+	237.07892	156.7
[M+Na]+	259.06086	165.6
[M-H]-	235.06436	159.7
[M+NH4]+	254.10546	173.1
[M+K]+	275.03480	161.1
[M+H-H2O]+	219.06890	144.9
[M+HCOO]-	281.06984	171.2
[M+CH3COO]-	295.08549	204.7
[M+Na-2H]-	257.04631	158.2
[M]+	236.07109	152.7
[M]-	236.07219	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe