CID 2733380

2-fluoro-5-(trifluoromethyl)phenyl isocyanate

Structural Information

Molecular Formula
C8H3F4NO
SMILES
C1=CC(=C(C=C1C(F)(F)F)N=C=O)F
InChI
InChI=1S/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey
NAIKHCBDZGSGHH-UHFFFAOYSA-N
Compound name
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

729
Patents

205.01508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.02236 134.0
[M+Na]+ 228.00430 144.6
[M-H]- 204.00780 134.6
[M+NH4]+ 223.04890 153.8
[M+K]+ 243.97824 141.8
[M+H-H2O]+ 188.01234 125.1
[M+HCOO]- 250.01328 156.2
[M+CH3COO]- 264.02893 188.4
[M+Na-2H]- 225.98975 140.4
[M]+ 205.01453 130.0
[M]- 205.01563 130.0
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