CID 522607

(2,2,2-trifluoroacetyl)urea

Structural Information

Molecular Formula

C₃H₃F₃N₂O₂

SMILES

C(=O)(C(F)(F)F)NC(=O)N

InChI

InChI=1S/C3H3F3N2O2/c4-3(5,6)1(9)8-2(7)10/h(H3,7,8,9,10)

InChIKey

XQXVUQWCFHYDNA-UHFFFAOYSA-N

Compound name

N-carbamoyl-2,2,2-trifluoroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 156.01466 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]+	157.02194	124.1
[M+Na]+	179.00388	131.6
[M-H]-	155.00738	120.6
[M+NH4]+	174.04848	144.0
[M+K]+	194.97782	131.5
[M+H-H2O]+	139.01192	117.0
[M+HCOO]-	201.01286	144.5
[M+CH3COO]-	215.02851	177.5
[M+Na-2H]-	176.98933	128.5
[M]+	156.01411	117.2
[M]-	156.01521	117.2

Literature stripe

literature stripe

Patent stripe

patents stripe