CID 25218427

5-[(5-fluoro-3-methyl-1h-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

Structural Information

Molecular Formula
C16H9FN4O
SMILES
CC1=C2C(=NN1)C=CC(=C2OC3=CC(=CC(=C3)C#N)C#N)F
InChI
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
InChIKey
JYAHFMKZJRVTDT-UHFFFAOYSA-N
Compound name
5-[(5-fluoro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

292.07605 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08333 172.4
[M+Na]+ 315.06527 184.7
[M-H]- 291.06877 173.2
[M+NH4]+ 310.10987 181.7
[M+K]+ 331.03921 176.3
[M+H-H2O]+ 275.07331 154.2
[M+HCOO]- 337.07425 182.3
[M+CH3COO]- 351.08990 178.4
[M+Na-2H]- 313.05072 172.5
[M]+ 292.07550 164.6
[M]- 292.07660 164.6
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