CID 67783

3-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

4
References

991
Patents

171.02959 Da
Monoisotopic Mass

3.0
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