CID 678335

297147-95-6

Structural Information

Molecular Formula
C16H13FN2O3
SMILES
CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)OC3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN2O3/c1-9-16(22-12-5-2-10(17)3-6-12)15(19-18-9)13-7-4-11(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)
InChIKey
GJKRGPNMAMNZDR-UHFFFAOYSA-N
Compound name
4-[4-(4-fluorophenoxy)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

300.09103 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09831 170.4
[M+Na]+ 323.08025 184.0
[M+NH4]+ 318.12485 176.2
[M+K]+ 339.05419 179.7
[M-H]- 299.08375 172.3
[M+Na-2H]- 321.06570 177.5
[M]+ 300.09048 172.7
[M]- 300.09158 172.7
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