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 162.1
[M+Na]+ 327.01582 173.2
[M-H]- 303.01932 166.9
[M+NH4]+ 322.06042 174.7
[M+K]+ 342.98976 171.8
[M+H-H2O]+ 287.02386 155.9
[M+HCOO]- 349.02480 172.7
[M+CH3COO]- 363.04045 173.6
[M+Na-2H]- 325.00127 163.7
[M]+ 304.02605 166.8
[M]- 304.02715 166.8
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.