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 177.0
[M+Na]+ 373.05770 187.3
[M-H]- 349.06120 179.4
[M+NH4]+ 368.10230 187.7
[M+K]+ 389.03164 183.8
[M+H-H2O]+ 333.06574 168.8
[M+HCOO]- 395.06668 189.0
[M+CH3COO]- 409.08233 208.7
[M+Na-2H]- 371.04315 177.2
[M]+ 350.06793 184.6
[M]- 350.06903 184.6
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.