CID 49768139

Schembl4382215

Structural Information

Molecular Formula
C18H11BrClFN4O2
SMILES
CC1=NC(=NNC1=O)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Br)F
InChI
InChI=1S/C18H11BrClFN4O2/c1-9-18(26)25-24-15(23-9)6-11-2-3-14(20)17(16(11)21)27-13-5-10(8-22)4-12(19)7-13/h2-5,7H,6H2,1H3,(H,25,26)
InChIKey
APLQPPPUDKEZOG-UHFFFAOYSA-N
Compound name
3-bromo-5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-1,2,4-triazin-3-yl)methyl]phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

447.9738 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.98108 185.1
[M+Na]+ 470.96302 200.7
[M-H]- 446.96652 187.9
[M+NH4]+ 466.00762 193.2
[M+K]+ 486.93696 184.6
[M+H-H2O]+ 430.97106 174.0
[M+HCOO]- 492.97200 195.5
[M+CH3COO]- 506.98765 194.4
[M+Na-2H]- 468.94847 187.3
[M]+ 447.97325 198.9
[M]- 447.97435 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.