CID 135476480

4-[6-[3-(trifluoromethyl)anilino]pyrazin-2-yl]phenol

Structural Information

Molecular Formula
C17H12F3N3O
SMILES
C1=CC(=CC(=C1)NC2=NC(=CN=C2)C3=CC=C(C=C3)O)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O/c18-17(19,20)12-2-1-3-13(8-12)22-16-10-21-9-15(23-16)11-4-6-14(24)7-5-11/h1-10,24H,(H,22,23)
InChIKey
HIDBDLIIUUSALS-UHFFFAOYSA-N
Compound name
4-[6-[3-(trifluoromethyl)anilino]pyrazin-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

331.09326 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10054 174.5
[M+Na]+ 354.08248 183.2
[M-H]- 330.08598 176.7
[M+NH4]+ 349.12708 184.2
[M+K]+ 370.05642 175.9
[M+H-H2O]+ 314.09052 161.7
[M+HCOO]- 376.09146 191.1
[M+CH3COO]- 390.10711 208.1
[M+Na-2H]- 352.06793 180.2
[M]+ 331.09271 169.2
[M]- 331.09381 169.2
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