CID 16794

2-(trifluoromethyl)phenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1493
Patents

187.0245 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe