CID 2733381

190774-53-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
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

No literature data available for this compound.

Patent stripe

patents stripe