CID 24886143

Chembl458964

Structural Information

Molecular Formula
C21H13BrClFN4O
SMILES
C1=CC2=C(NN=C2C(=C1)N)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F
InChI
InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
InChIKey
GCEGOTUYYWDPTF-UHFFFAOYSA-N
Compound name
3-[3-[(7-amino-2H-indazol-3-yl)methyl]-6-bromo-2-fluorophenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

469.99454 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.00182 203.8
[M+Na]+ 492.98376 220.0
[M-H]- 468.98726 208.2
[M+NH4]+ 488.02836 214.3
[M+K]+ 508.95770 201.6
[M+H-H2O]+ 452.99180 193.2
[M+HCOO]- 514.99274 216.1
[M+CH3COO]- 529.00839 212.7
[M+Na-2H]- 490.96921 204.1
[M]+ 469.99399 217.0
[M]- 469.99509 217.0
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