CID 11041885

Trichloroethanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C3Cl3NOS
SMILES
C(=NC(=O)C(Cl)(Cl)Cl)=S
InChI
InChI=1S/C3Cl3NOS/c4-3(5,6)2(8)7-1-9
InChIKey
NUJKKNIHJVAYQZ-UHFFFAOYSA-N
Compound name
2,2,2-trichloroacetyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

202.87662 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.88390 135.2
[M+Na]+ 225.86584 144.8
[M-H]- 201.86934 136.6
[M+NH4]+ 220.91044 156.3
[M+K]+ 241.83978 140.1
[M+H-H2O]+ 185.87388 133.8
[M+HCOO]- 247.87482 140.3
[M+CH3COO]- 261.89047 182.1
[M+Na-2H]- 223.85129 138.1
[M]+ 202.87607 138.4
[M]- 202.87717 138.4
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