CID 3079875

126598-34-3

Structural Information

Molecular Formula
C15H16N4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(CS3)C(=O)O)OC
InChI
InChI=1S/C15H16N4O5S/c1-4-24-12-10(22-2)5-8(6-11(12)23-3)13-16-17-15-19(13)18-9(7-25-15)14(20)21/h5-6H,4,7H2,1-3H3,(H,20,21)
InChIKey
WXXQSZVSRGXIJN-UHFFFAOYSA-N
Compound name
3-(4-ethoxy-3,5-dimethoxyphenyl)-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

364.08414 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09142 181.3
[M+Na]+ 387.07336 191.0
[M-H]- 363.07686 183.4
[M+NH4]+ 382.11796 191.3
[M+K]+ 403.04730 187.4
[M+H-H2O]+ 347.08140 172.8
[M+HCOO]- 409.08234 192.9
[M+CH3COO]- 423.09799 211.6
[M+Na-2H]- 385.05881 181.0
[M]+ 364.08359 189.1
[M]- 364.08469 189.1
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.