CID 142962

3-(trifluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H4F3NO
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C#N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
InChIKey
DCZAPXGEZYVQNX-UHFFFAOYSA-N
Compound name
3-(trifluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

204
Patents

187.0245 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03178 131.8
[M+Na]+ 210.01372 142.8
[M-H]- 186.01722 131.8
[M+NH4]+ 205.05832 149.6
[M+K]+ 225.98766 140.0
[M+H-H2O]+ 170.02176 117.8
[M+HCOO]- 232.02270 149.0
[M+CH3COO]- 246.03835 193.0
[M+Na-2H]- 207.99917 138.3
[M]+ 187.02395 124.1
[M]- 187.02505 124.1
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