CID 10944

Carbocloral

Structural Information

Molecular Formula

C₅H₈Cl₃NO₃

SMILES

CCOC(=O)NC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)

InChIKey

ITMSAWKLJVGBIT-UHFFFAOYSA-N

Compound name

ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 11
References: 2936
Patents: 234.95697 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]+	235.964246	142.2
[M+Na]+	257.946188	150.0
[M-H]-	233.949694	140.4
[M+NH4]+	252.990793	160.5
[M+K]+	273.920128	146.2
[M+H-H2O]+	217.954230	141.1
[M+HCOO]-	279.955171	148.8
[M+CH3COO]-	293.970821	185.7
[M+Na-2H]-	255.931636	145.8
[M]+	234.95642142	144.8
[M]-	234.95751858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe