CID 49768136

Schembl4372640

Structural Information

Molecular Formula
C22H15BrClN3O2
SMILES
C1=CC=C(C=C1)C2=NC(=NNC2=O)CC3=CC(=C(C=C3)Cl)OC4=CC(=CC=C4)Br
InChI
InChI=1S/C22H15BrClN3O2/c23-16-7-4-8-17(13-16)29-19-11-14(9-10-18(19)24)12-20-25-21(22(28)27-26-20)15-5-2-1-3-6-15/h1-11,13H,12H2,(H,27,28)
InChIKey
UOQYQWJTJDTMJH-UHFFFAOYSA-N
Compound name
3-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-5-phenyl-1H-1,2,4-triazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

467.00363 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.01091 197.5
[M+Na]+ 489.99285 209.7
[M-H]- 465.99635 207.2
[M+NH4]+ 485.03745 205.5
[M+K]+ 505.96679 194.2
[M+H-H2O]+ 450.00089 192.8
[M+HCOO]- 512.00183 209.5
[M+CH3COO]- 526.01748 208.0
[M+Na-2H]- 487.97830 202.5
[M]+ 467.00308 217.9
[M]- 467.00418 217.9
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

patents stripe