CID 3079874

126598-33-2

Structural Information

Molecular Formula
C14H14N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(CS3)C(=O)O
InChI
InChI=1S/C14H14N4O5S/c1-21-9-4-7(5-10(22-2)11(9)23-3)12-15-16-14-18(12)17-8(6-24-14)13(19)20/h4-5H,6H2,1-3H3,(H,19,20)
InChIKey
CZOICBKNQOXQDJ-UHFFFAOYSA-N
Compound name
3-(3,4,5-trimethoxyphenyl)-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

350.06848 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07576 179.4
[M+Na]+ 373.05770 191.4
[M+NH4]+ 368.10230 184.2
[M+K]+ 389.03164 187.3
[M-H]- 349.06120 179.3
[M+Na-2H]- 371.04315 182.6
[M]+ 350.06793 181.3
[M]- 350.06903 181.3
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.