CID 9483

3-(trifluoromethyl)phenyl isocyanate

Structural Information

Molecular Formula
C8H4F3NO
SMILES
C1=CC(=CC(=C1)N=C=O)C(F)(F)F
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
InChIKey
SXJYSIBLFGQAND-UHFFFAOYSA-N
Compound name
1-isocyanato-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3485
Patents

187.0245 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03178 131.6
[M+Na]+ 210.01372 141.2
[M-H]- 186.01722 133.2
[M+NH4]+ 205.05832 151.9
[M+K]+ 225.98766 138.8
[M+H-H2O]+ 170.02176 123.4
[M+HCOO]- 232.02270 154.9
[M+CH3COO]- 246.03835 184.4
[M+Na-2H]- 207.99917 139.3
[M]+ 187.02395 128.5
[M]- 187.02505 128.5
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

No patent data available for this compound.