CID 135477929

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

Structural Information

Molecular Formula
C16H11ClFN3O
SMILES
C1=CC(=CC=C1C2=CN=CC(=N2)NC3=CC(=C(C=C3)F)Cl)O
InChI
InChI=1S/C16H11ClFN3O/c17-13-7-11(3-6-14(13)18)20-16-9-19-8-15(21-16)10-1-4-12(22)5-2-10/h1-9,22H,(H,20,21)
InChIKey
SOAOZSOUCHJUIW-UHFFFAOYSA-N
Compound name
4-[6-(3-chloro-4-fluoroanilino)pyrazin-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.05746 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06474 169.1
[M+Na]+ 338.04668 179.4
[M-H]- 314.05018 174.0
[M+NH4]+ 333.09128 180.7
[M+K]+ 354.02062 171.3
[M+H-H2O]+ 298.05472 158.6
[M+HCOO]- 360.05566 185.4
[M+CH3COO]- 374.07131 179.9
[M+Na-2H]- 336.03213 174.7
[M]+ 315.05691 169.0
[M]- 315.05801 169.0
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