CID 81372

Trichloroacetylurea

Structural Information

Molecular Formula

C₃H₃Cl₃N₂O₂

SMILES

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

InChI

InChI=1S/C3H3Cl3N2O2/c4-3(5,6)1(9)8-2(7)10/h(H3,7,8,9,10)

InChIKey

FZHBSPOQTSBETC-UHFFFAOYSA-N

Compound name

N-carbamoyl-2,2,2-trichloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 203.92601 Da
Monoisotopic Mass: 1.2
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]+	204.93329	136.4
[M+Na]+	226.91523	144.8
[M-H]-	202.91873	135.5
[M+NH4]+	221.95983	155.7
[M+K]+	242.88917	140.8
[M+H-H2O]+	186.92327	135.1
[M+HCOO]-	248.92421	145.1
[M+CH3COO]-	262.93986	183.7
[M+Na-2H]-	224.90068	140.2
[M]+	203.92546	136.1
[M]-	203.92656	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe