CID 11252536

1,1-dichloro-2,2,2-trifluoro-1-isocyanatoethane

Structural Information

Molecular Formula

C₃Cl₂F₃NO

SMILES

C(=NC(C(F)(F)F)(Cl)Cl)=O

InChI

InChI=1S/C3Cl2F3NO/c4-2(5,9-1-10)3(6,7)8

InChIKey

RKWNLYRUPNZVJP-UHFFFAOYSA-N

Compound name

1,1-dichloro-2,2,2-trifluoro-1-isocyanatoethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 192.93091 Da
Monoisotopic Mass: 3.3
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]+	193.93819	127.0
[M+Na]+	215.92013	137.7
[M-H]-	191.92363	125.0
[M+NH4]+	210.96473	148.1
[M+K]+	231.89407	133.9
[M+H-H2O]+	175.92817	122.3
[M+HCOO]-	237.92911	139.1
[M+CH3COO]-	251.94476	182.0
[M+Na-2H]-	213.90558	134.8
[M]+	192.93036	126.1
[M]-	192.93146	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe