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

No literature data available for this compound.

Patent stripe

patents stripe