CID 101730

Chloral cyanohydrin

Structural Information

Molecular Formula

C₃H₂Cl₃NO

SMILES

C(#N)C(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C3H2Cl3NO/c4-3(5,6)2(8)1-7/h2,8H

InChIKey

UFVLRHXFRXZBHS-UHFFFAOYSA-N

Compound name

3,3,3-trichloro-2-hydroxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 172.9202 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]+	173.92748	131.0
[M+Na]+	195.90942	142.4
[M-H]-	171.91292	130.2
[M+NH4]+	190.95402	150.0
[M+K]+	211.88336	137.9
[M+H-H2O]+	155.91746	124.1
[M+HCOO]-	217.91840	135.8
[M+CH3COO]-	231.93405	186.8
[M+Na-2H]-	193.89487	136.0
[M]+	172.91965	127.3
[M]-	172.92075	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe