CID 20067555

55225-86-0

Structural Information

Molecular Formula
C8H4F3NO2
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)N=C=O
InChI
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
InChIKey
OKJYBJOTWLVTAO-UHFFFAOYSA-N
Compound name
1-isocyanato-3-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

203.01941 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.026686 134.8
[M+Na]+ 226.008628 144.4
[M-H]- 202.012134 136.4
[M+NH4]+ 221.053233 154.3
[M+K]+ 241.982568 142.5
[M+H-H2O]+ 186.016670 126.4
[M+HCOO]- 248.017611 158.3
[M+CH3COO]- 262.033261 186.4
[M+Na-2H]- 223.994076 142.5
[M]+ 203.01886142 133.1
[M]- 203.01995858 133.1
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