CID 116056

Dichloroacetylurea

Structural Information

Molecular Formula

C₃H₄Cl₂N₂O₂

SMILES

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

InChI

InChI=1S/C3H4Cl2N2O2/c4-1(5)2(8)7-3(6)9/h1H,(H3,6,7,8,9)

InChIKey

NGEDENYFDJSBAU-UHFFFAOYSA-N

Compound name

N-carbamoyl-2,2-dichloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 169.96498 Da
Monoisotopic Mass: 0.4
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]+	170.97226	129.8
[M+Na]+	192.95420	137.6
[M-H]-	168.95770	129.6
[M+NH4]+	187.99880	150.4
[M+K]+	208.92814	134.9
[M+H-H2O]+	152.96224	127.2
[M+HCOO]-	214.96318	144.5
[M+CH3COO]-	228.97883	179.3
[M+Na-2H]-	190.93965	132.8
[M]+	169.96443	129.5
[M]-	169.96553	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe