CID 44577530

Chembl469224

Structural Information

Molecular Formula
C17H13BrClN3O2
SMILES
CC1=NC(=NNC1=O)CC2=CC(=C(C=C2)Cl)OC3=CC(=CC=C3)Br
InChI
InChI=1S/C17H13BrClN3O2/c1-10-17(23)22-21-16(20-10)8-11-5-6-14(19)15(7-11)24-13-4-2-3-12(18)9-13/h2-7,9H,8H2,1H3,(H,22,23)
InChIKey
PFGUZIKSOVGFDL-UHFFFAOYSA-N
Compound name
3-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-5-methyl-1H-1,2,4-triazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

404.98798 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.99526 178.8
[M+Na]+ 427.97720 192.5
[M-H]- 403.98070 186.3
[M+NH4]+ 423.02180 190.1
[M+K]+ 443.95114 177.5
[M+H-H2O]+ 387.98524 175.7
[M+HCOO]- 449.98618 191.6
[M+CH3COO]- 464.00183 191.0
[M+Na-2H]- 425.96265 184.4
[M]+ 404.98743 200.5
[M]- 404.98853 200.5
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.