CID 608953

2-(trifluoromethoxy)phenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

587
Patents

203.01941 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.02669 134.8
[M+Na]+ 226.00863 144.4
[M-H]- 202.01213 136.4
[M+NH4]+ 221.05323 154.3
[M+K]+ 241.98257 142.5
[M+H-H2O]+ 186.01667 126.4
[M+HCOO]- 248.01761 158.3
[M+CH3COO]- 262.03326 186.4
[M+Na-2H]- 223.99408 142.5
[M]+ 203.01886 133.1
[M]- 203.01996 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

No literature data available for this compound.

Patent stripe

patents stripe