CID 45789714

4-amino-5-hydroxy-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H5F3N2O
SMILES
C1=C(C(=CC(=C1O)N)C(F)(F)F)C#N
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)5-2-6(13)7(14)1-4(5)3-12/h1-2,14H,13H2
InChIKey
GCZQFHANUVAPCO-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.0354 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.04268 138.3
[M+Na]+ 225.02462 149.4
[M-H]- 201.02812 137.1
[M+NH4]+ 220.06922 154.8
[M+K]+ 240.99856 146.1
[M+H-H2O]+ 185.03266 124.7
[M+HCOO]- 247.03360 154.3
[M+CH3COO]- 261.04925 196.5
[M+Na-2H]- 223.01007 142.0
[M]+ 202.03485 127.9
[M]- 202.03595 127.9
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

No patent data available for this compound.