CID 59462958

3-hydroxy-4-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

187.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03178 142.2
[M+Na]+ 210.01372 152.2
[M+NH4]+ 205.05832 144.9
[M+K]+ 225.98766 143.7
[M-H]- 186.01722 132.1
[M+Na-2H]- 207.99917 144.0
[M]+ 187.02395 139.8
[M]- 187.02505 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe