CID 67972

2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H4F3N
SMILES
C1=CC=C(C(=C1)C#N)C(F)(F)F
InChI
InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
InChIKey
SOZGHDCEWOLLHV-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1983
Patents

171.02959 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.036866 129.3
[M+Na]+ 194.018808 140.3
[M-H]- 170.022314 129.3
[M+NH4]+ 189.063413 147.7
[M+K]+ 209.992748 137.0
[M+H-H2O]+ 154.026850 115.5
[M+HCOO]- 216.027791 146.3
[M+CH3COO]- 230.043441 191.2
[M+Na-2H]- 192.004256 135.7
[M]+ 171.02904142 120.3
[M]- 171.03013858 120.3
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