CID 3079859

126598-10-5

Structural Information

Molecular Formula
C21H20N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N4O5S/c1-28-14-9-13(10-15(29-2)19(14)30-3)20-22-23-21-25(20)24-18(12-7-5-4-6-8-12)16(31-21)11-17(26)27/h4-10,16H,11H2,1-3H3,(H,26,27)
InChIKey
YPYNJBINLFVZNA-UHFFFAOYSA-N
Compound name
2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.11545 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12273 203.5
[M+Na]+ 463.10467 217.4
[M+NH4]+ 458.14927 208.4
[M+K]+ 479.07861 211.6
[M-H]- 439.10817 206.3
[M+Na-2H]- 461.09012 209.1
[M]+ 440.11490 206.6
[M]- 440.11600 206.6
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.