CID 7883

Trichlorourethan

Structural Information

Molecular Formula

C₃H₄Cl₃NO₂

SMILES

C(C(Cl)(Cl)Cl)OC(=O)N

InChI

InChI=1S/C3H4Cl3NO2/c4-3(5,6)1-9-2(7)8/h1H2,(H2,7,8)

InChIKey

QPLJYAKLSCXZSF-UHFFFAOYSA-N

Compound name

2,2,2-trichloroethyl carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8829
Patents: 190.93076 Da
Monoisotopic Mass: 1.4
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]+	191.93804	132.4
[M+Na]+	213.91998	141.5
[M-H]-	189.92348	131.3
[M+NH4]+	208.96458	152.6
[M+K]+	229.89392	137.7
[M+H-H2O]+	173.92802	131.1
[M+HCOO]-	235.92896	140.8
[M+CH3COO]-	249.94461	179.7
[M+Na-2H]-	211.90543	137.3
[M]+	190.93021	134.0
[M]-	190.93131	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe