CID 3052707

2,2,2-trichloroethyl sulfamate

Structural Information

Molecular Formula

C₂H₄Cl₃NO₃S

SMILES

C(C(Cl)(Cl)Cl)OS(=O)(=O)N

InChI

InChI=1S/C2H4Cl3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)

InChIKey

VOKONKGVTXWZJI-UHFFFAOYSA-N

Compound name

2,2,2-trichloroethyl sulfamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 56
Patents: 226.89775 Da
Monoisotopic Mass: 0.8
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]+	227.90503	138.0
[M+Na]+	249.88697	147.4
[M-H]-	225.89047	137.8
[M+NH4]+	244.93157	157.2
[M+K]+	265.86091	143.1
[M+H-H2O]+	209.89501	137.0
[M+HCOO]-	271.89595	141.3
[M+CH3COO]-	285.91160	181.9
[M+Na-2H]-	247.87242	142.3
[M]+	226.89720	141.7
[M]-	226.89830	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe