CID 3079876

126598-35-4

Structural Information

Molecular Formula
C12H8N4O4S
SMILES
C1C(=NN2C(=NN=C2S1)C3=CC4=C(C=C3)OCO4)C(=O)O
InChI
InChI=1S/C12H8N4O4S/c17-11(18)7-4-21-12-14-13-10(16(12)15-7)6-1-2-8-9(3-6)20-5-19-8/h1-3H,4-5H2,(H,17,18)
InChIKey
HSGWEACLBOMRLA-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0266 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03388 163.8
[M+Na]+ 327.01582 176.1
[M+NH4]+ 322.06042 170.4
[M+K]+ 342.98976 174.3
[M-H]- 303.01932 167.0
[M+Na-2H]- 325.00127 166.1
[M]+ 304.02605 166.7
[M]- 304.02715 166.7
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.