CID 49768137

Schembl4381391

Structural Information

Molecular Formula
C17H11Br2ClFN3O2
SMILES
CC1=NC(=NNC1=O)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)Br)Br)F
InChI
InChI=1S/C17H11Br2ClFN3O2/c1-8-17(25)24-23-14(22-8)4-9-2-3-13(20)16(15(9)21)26-12-6-10(18)5-11(19)7-12/h2-3,5-7H,4H2,1H3,(H,24,25)
InChIKey
ZVPOTXBADZJJOS-UHFFFAOYSA-N
Compound name
3-[[4-chloro-3-(3,5-dibromophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-1,2,4-triazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

500.88907 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.89635 176.1
[M+Na]+ 523.87829 188.9
[M-H]- 499.88179 183.0
[M+NH4]+ 518.92289 186.2
[M+K]+ 539.85223 171.1
[M+H-H2O]+ 483.88633 181.7
[M+HCOO]- 545.88727 184.2
[M+CH3COO]- 559.90292 187.4
[M+Na-2H]- 521.86374 180.0
[M]+ 500.88852 212.2
[M]- 500.88962 212.2
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

patents stripe