CID 76400

Trichloroacetyl isocyanate

Structural Information

Molecular Formula
C3Cl3NO2
SMILES
C(=NC(=O)C(Cl)(Cl)Cl)=O
InChI
InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
InChIKey
GRNOZCCBOFGDCL-UHFFFAOYSA-N
Compound name
2,2,2-trichloroacetyl isocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

4604
Patents

186.89946 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.90674 130.3
[M+Na]+ 209.88868 140.5
[M-H]- 185.89218 131.3
[M+NH4]+ 204.93328 151.6
[M+K]+ 225.86262 136.8
[M+H-H2O]+ 169.89672 128.9
[M+HCOO]- 231.89766 141.1
[M+CH3COO]- 245.91331 180.4
[M+Na-2H]- 207.87413 136.7
[M]+ 186.89891 133.4
[M]- 186.90001 133.4
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