CID 24885899

Chembl516010

Structural Information

Molecular Formula
C22H11BrClFN4O
SMILES
C1=CC2=C(NN=C2C(=C1)C#N)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F
InChI
InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
InChIKey
KHGOZPBXQQRDPS-UHFFFAOYSA-N
Compound name
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

479.97888 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.98616 198.9
[M+Na]+ 502.96810 214.2
[M-H]- 478.97160 200.7
[M+NH4]+ 498.01270 206.2
[M+K]+ 518.94204 197.4
[M+H-H2O]+ 462.97614 185.2
[M+HCOO]- 524.97708 207.2
[M+CH3COO]- 538.99273 204.3
[M+Na-2H]- 500.95355 197.4
[M]+ 479.97833 204.6
[M]- 479.97943 204.6
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