CID 16275235

2-{3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl}acetic acid

Structural Information

Molecular Formula
C19H14BrClN4O2S
SMILES
C1=CC(=CC=C1CC2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)Cl)Br
InChI
InChI=1S/C19H14BrClN4O2S/c20-13-5-1-11(2-6-13)9-16-22-23-19-25(16)24-18(15(28-19)10-17(26)27)12-3-7-14(21)8-4-12/h1-8,15H,9-10H2,(H,26,27)
InChIKey
BWGPJTANFXCCTH-UHFFFAOYSA-N
Compound name
2-[3-[(4-bromophenyl)methyl]-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

475.97095 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.97823 188.0
[M+Na]+ 498.96017 201.6
[M-H]- 474.96367 195.7
[M+NH4]+ 494.00477 198.9
[M+K]+ 514.93411 187.0
[M+H-H2O]+ 458.96821 186.7
[M+HCOO]- 520.96915 193.5
[M+CH3COO]- 534.98480 199.1
[M+Na-2H]- 496.94562 189.6
[M]+ 475.97040 211.0
[M]- 475.97150 211.0
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