CID 18456839

Chembl468158

Structural Information

Molecular Formula
C17H11BrClFN4O2
SMILES
CN1C(=NNC1=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F
InChI
InChI=1S/C17H11BrClFN4O2/c1-24-14(22-23-17(24)25)6-10-2-3-13(18)16(15(10)20)26-12-5-9(8-21)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,23,25)
InChIKey
UWMUACHBPAPWQB-UHFFFAOYSA-N
Compound name
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

435.9738 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.98108 183.1
[M+Na]+ 458.96302 199.4
[M-H]- 434.96652 186.5
[M+NH4]+ 454.00762 193.5
[M+K]+ 474.93696 183.4
[M+H-H2O]+ 418.97106 172.5
[M+HCOO]- 480.97200 194.7
[M+CH3COO]- 494.98765 193.2
[M+Na-2H]- 456.94847 183.4
[M]+ 435.97325 197.4
[M]- 435.97435 197.4
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