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

566
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

literature stripe

Patent stripe

patents stripe