CID 9904854

575474-82-7

Structural Information

Molecular Formula
C16H13FN4O2
SMILES
C1=CC(=CC(=C1)O)NC2=NC(=NC=C2F)NC3=CC(=CC=C3)O
InChI
InChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-4-2-6-13(23)8-11)21-15(14)19-10-3-1-5-12(22)7-10/h1-9,22-23H,(H2,18,19,20,21)
InChIKey
TVKGTSHBQZEFEE-UHFFFAOYSA-N
Compound name
3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

488
Patents

312.10226 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10954 169.3
[M+Na]+ 335.09148 177.3
[M-H]- 311.09498 173.3
[M+NH4]+ 330.13608 179.0
[M+K]+ 351.06542 170.7
[M+H-H2O]+ 295.09952 158.3
[M+HCOO]- 357.10046 190.0
[M+CH3COO]- 371.11611 179.1
[M+Na-2H]- 333.07693 175.8
[M]+ 312.10171 165.9
[M]- 312.10281 165.9
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.