CID 70263213

3-hydroxy-2-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

187.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.031776 132.8
[M+Na]+ 210.013718 144.1
[M-H]- 186.017224 131.9
[M+NH4]+ 205.058323 150.2
[M+K]+ 225.987658 140.8
[M+H-H2O]+ 170.021760 119.4
[M+HCOO]- 232.022701 148.6
[M+CH3COO]- 246.038351 191.6
[M+Na-2H]- 207.999166 138.1
[M]+ 187.02395142 123.7
[M]- 187.02504858 123.7
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