CID 16225477

Schembl4371267

Structural Information

Molecular Formula
C17H15BrClN3O2
SMILES
C[C@H]1C(=O)NNC(=N1)CC2=CC(=C(C=C2)Cl)OC3=CC(=CC=C3)Br
InChI
InChI=1S/C17H15BrClN3O2/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/h2-7,9-10H,8H2,1H3,(H,20,21)(H,22,23)/t10-/m0/s1
InChIKey
RYOALNNDQJPPCZ-JTQLQIEISA-N
Compound name
(5S)-3-[[3-(3-bromophenoxy)-4-chlorophenyl]methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

407.00363 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.01091 182.1
[M+Na]+ 429.99285 193.4
[M-H]- 405.99635 187.6
[M+NH4]+ 425.03745 192.4
[M+K]+ 445.96679 178.0
[M+H-H2O]+ 390.00089 179.2
[M+HCOO]- 452.00183 190.8
[M+CH3COO]- 466.01748 192.5
[M+Na-2H]- 427.97830 185.3
[M]+ 407.00308 199.4
[M]- 407.00418 199.4
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.