CID 3079868

126598-24-1

Structural Information

Molecular Formula
C19H13FN4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C4N3N=C(C(S4)CC(=O)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C19H13FN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26)
InChIKey
XGRBROAAUUZFJE-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-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

412.06415 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07143 190.4
[M+Na]+ 435.05337 201.3
[M-H]- 411.05687 197.2
[M+NH4]+ 430.09797 198.5
[M+K]+ 451.02731 197.6
[M+H-H2O]+ 395.06141 182.1
[M+HCOO]- 457.06235 198.9
[M+CH3COO]- 471.07800 199.8
[M+Na-2H]- 433.03882 188.7
[M]+ 412.06360 194.7
[M]- 412.06470 194.7
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.