CID 2759412

4-(trifluoromethyl)phenyl isocyanide

Structural Information

Molecular Formula
C8H4F3N
SMILES
[C-]#[N+]C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C8H4F3N/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-5H
InChIKey
MPEHAMDFHFAQLB-UHFFFAOYSA-N
Compound name
1-isocyano-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

171.02959 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03687 132.7
[M+Na]+ 194.01881 143.3
[M-H]- 170.02231 131.5
[M+NH4]+ 189.06341 150.3
[M+K]+ 209.99275 135.1
[M+H-H2O]+ 154.02685 123.7
[M+HCOO]- 216.02779 148.9
[M+CH3COO]- 230.04344 182.7
[M+Na-2H]- 192.00426 139.9
[M]+ 171.02904 120.6
[M]- 171.03014 120.6
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