CID 580152

Trichloromethyl isocyanate

Structural Information

Molecular Formula
C2Cl3NO
SMILES
C(=NC(Cl)(Cl)Cl)=O
InChI
InChI=1S/C2Cl3NO/c3-2(4,5)6-1-7
InChIKey
OXBFBRZWBIXFGO-UHFFFAOYSA-N
Compound name
trichloro(isocyanato)methane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

158.90454 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.91182 125.4
[M+Na]+ 181.89376 135.7
[M-H]- 157.89726 126.1
[M+NH4]+ 176.93836 147.7
[M+K]+ 197.86770 131.9
[M+H-H2O]+ 141.90180 123.9
[M+HCOO]- 203.90274 136.7
[M+CH3COO]- 217.91839 176.4
[M+Na-2H]- 179.87921 133.1
[M]+ 158.90399 127.8
[M]- 158.90509 127.8
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