CID 3079860

126598-11-6

Structural Information

Molecular Formula
C21H19FN4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H19FN4O5S/c1-29-14-8-12(9-15(30-2)19(14)31-3)20-23-24-21-26(20)25-18(16(32-21)10-17(27)28)11-4-6-13(22)7-5-11/h4-9,16H,10H2,1-3H3,(H,27,28)
InChIKey
MAIUTGMKLUABFN-UHFFFAOYSA-N
Compound name
2-[6-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-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

0
References

0
Patents

458.10602 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11330 208.6
[M+Na]+ 481.09524 221.5
[M+NH4]+ 476.13984 212.5
[M+K]+ 497.06918 215.9
[M-H]- 457.09874 209.8
[M+Na-2H]- 479.08069 212.8
[M]+ 458.10547 211.0
[M]- 458.10657 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

No patent data available for this compound.