CID 3079873

126598-32-1

Structural Information

Molecular Formula
C13H10N4O4S
SMILES
C1C(=NN2C(=NN=C2S1)C3=CC4=C(C=C3)OCO4)CC(=O)O
InChI
InChI=1S/C13H10N4O4S/c18-11(19)4-8-5-22-13-15-14-12(17(13)16-8)7-1-2-9-10(3-7)21-6-20-9/h1-3H,4-6H2,(H,18,19)
InChIKey
IIXASGZRRMUWMU-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.04227 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04955 166.4
[M+Na]+ 341.03149 177.0
[M-H]- 317.03499 171.0
[M+NH4]+ 336.07609 178.5
[M+K]+ 357.00543 175.5
[M+H-H2O]+ 301.03953 160.1
[M+HCOO]- 363.04047 176.7
[M+CH3COO]- 377.05612 177.5
[M+Na-2H]- 339.01694 167.6
[M]+ 318.04172 171.4
[M]- 318.04282 171.4
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.