CID 12277438

Ethane, 1,1,1,2-tetrachloro-2-isocyanato-

Structural Information

Molecular Formula
C3HCl4NO
SMILES
C(=NC(C(Cl)(Cl)Cl)Cl)=O
InChI
InChI=1S/C3HCl4NO/c4-2(8-1-9)3(5,6)7/h2H
InChIKey
FHKUICFKULHZGP-UHFFFAOYSA-N
Compound name
1,1,1,2-tetrachloro-2-isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

206.88123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.88851 137.6
[M+Na]+ 229.87045 146.7
[M-H]- 205.87395 136.7
[M+NH4]+ 224.91505 157.2
[M+K]+ 245.84439 142.4
[M+H-H2O]+ 189.87849 136.4
[M+HCOO]- 251.87943 142.1
[M+CH3COO]- 265.89508 186.5
[M+Na-2H]- 227.85590 142.1
[M]+ 206.88068 138.8
[M]- 206.88178 138.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe