CID 11613089

[4-bromo-2-[(6-phenyl-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]-phenyl-methanone

Structural Information

Molecular Formula
C24H17BrN4O2S
SMILES
C1C(=NN2C(=NN=C2S1)COC3=C(C=CC(=C3)Br)C(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C24H17BrN4O2S/c25-18-11-12-19(23(30)17-9-5-2-6-10-17)21(13-18)31-14-22-26-27-24-29(22)28-20(15-32-24)16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKey
RWZRVFUNVDGZFZ-UHFFFAOYSA-N
Compound name
[4-bromo-2-[(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.02557 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.03285 200.9
[M+Na]+ 527.01479 212.0
[M-H]- 503.01829 211.9
[M+NH4]+ 522.05939 209.3
[M+K]+ 542.98873 198.7
[M+H-H2O]+ 487.02283 197.8
[M+HCOO]- 549.02377 211.7
[M+CH3COO]- 563.03942 211.0
[M+Na-2H]- 525.00024 203.2
[M]+ 504.02502 221.8
[M]- 504.02612 221.8
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

No patent data available for this compound.