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

literature stripe

Patent stripe

patents stripe