CID 163005

Orb1696387

Structural Information

Molecular Formula

C₉H₉Cl₂N₃O

SMILES

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

InChI

InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(12)14-9(13)15/h1-3H,4H2,(H4,12,13,14,15)

InChIKey

MQCVGRZUAITPGB-UHFFFAOYSA-N

Compound name

[1-amino-2-(2,6-dichlorophenyl)ethylidene]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 245.01227 Da
Monoisotopic Mass: 2.0
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]+	246.019546	153.0
[M+Na]+	268.001488	161.4
[M-H]-	244.004994	156.7
[M+NH4]+	263.046093	171.1
[M+K]+	283.975428	156.4
[M+H-H2O]+	228.009530	148.4
[M+HCOO]-	290.010471	169.9
[M+CH3COO]-	304.026121	198.8
[M+Na-2H]-	265.986936	154.9
[M]+	245.01172142	153.2
[M]-	245.01281858	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.