CID 67621

4-(trifluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H4F3NO
SMILES
C1=CC(=CC=C1C#N)OC(F)(F)F
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
XWHIXOMWXCHJPP-UHFFFAOYSA-N
Compound name
4-(trifluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

334
Patents

187.0245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03178 142.7
[M+Na]+ 210.01372 152.9
[M+NH4]+ 205.05832 145.6
[M+K]+ 225.98766 143.8
[M-H]- 186.01722 133.0
[M+Na-2H]- 207.99917 145.1
[M]+ 187.02395 140.5
[M]- 187.02505 140.5
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

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