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

3497
Patents

187.0245 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.031776 131.6
[M+Na]+ 210.013718 141.2
[M-H]- 186.017224 133.2
[M+NH4]+ 205.058323 151.9
[M+K]+ 225.987658 138.8
[M+H-H2O]+ 170.021760 123.4
[M+HCOO]- 232.022701 154.9
[M+CH3COO]- 246.038351 184.4
[M+Na-2H]- 207.999166 139.3
[M]+ 187.02395142 128.5
[M]- 187.02504858 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

literature stripe

Patent stripe

patents stripe