CID 3079863

126598-17-2

Structural Information

Molecular Formula
C22H22N4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=CC=C4)OC
InChI
InChI=1S/C22H22N4O5S/c1-4-31-20-15(29-2)10-14(11-16(20)30-3)21-23-24-22-26(21)25-19(13-8-6-5-7-9-13)17(32-22)12-18(27)28/h5-11,17H,4,12H2,1-3H3,(H,27,28)
InChIKey
CDPMPEHVOHYEDH-UHFFFAOYSA-N
Compound name
2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-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

454.1311 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13838 206.5
[M+Na]+ 477.12032 215.0
[M-H]- 453.12382 211.5
[M+NH4]+ 472.16492 212.4
[M+K]+ 493.09426 209.6
[M+H-H2O]+ 437.12836 196.2
[M+HCOO]- 499.12930 216.9
[M+CH3COO]- 513.14495 214.2
[M+Na-2H]- 475.10577 204.6
[M]+ 454.13055 214.2
[M]- 454.13165 214.2
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.