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]+ 188.03178 132.8
[M+Na]+ 210.01372 144.1
[M-H]- 186.01722 131.9
[M+NH4]+ 205.05832 150.2
[M+K]+ 225.98766 140.8
[M+H-H2O]+ 170.02176 119.4
[M+HCOO]- 232.02270 148.6
[M+CH3COO]- 246.03835 191.6
[M+Na-2H]- 207.99917 138.1
[M]+ 187.02395 123.7
[M]- 187.02505 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