CID 116006

Trichloroacroylurea

Structural Information

Molecular Formula

C₄H₃Cl₃N₂O₂

SMILES

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

InChI

InChI=1S/C4H3Cl3N2O2/c5-1(2(6)7)3(10)9-4(8)11/h(H3,8,9,10,11)

InChIKey

XDRPZJKGCIPXFO-UHFFFAOYSA-N

Compound name

N-carbamoyl-2,3,3-trichloroprop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 215.92601 Da
Monoisotopic Mass: 1.8
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]+	216.93329	139.0
[M+Na]+	238.91523	146.5
[M-H]-	214.91873	137.9
[M+NH4]+	233.95983	157.6
[M+K]+	254.88917	142.3
[M+H-H2O]+	198.92327	137.5
[M+HCOO]-	260.92421	147.5
[M+CH3COO]-	274.93986	187.2
[M+Na-2H]-	236.90068	139.4
[M]+	215.92546	138.0
[M]-	215.92656	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe