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 205.7
[M+Na]+ 481.09524 215.5
[M-H]- 457.09874 209.9
[M+NH4]+ 476.13984 211.7
[M+K]+ 497.06918 209.8
[M+H-H2O]+ 441.10328 194.9
[M+HCOO]- 503.10422 215.4
[M+CH3COO]- 517.11987 213.6
[M+Na-2H]- 479.08069 203.0
[M]+ 458.10547 212.8
[M]- 458.10657 212.8
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.