CID 3079864

126598-18-3

Structural Information

Molecular Formula
C22H21FN4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C22H21FN4O5S/c1-4-32-20-15(30-2)9-13(10-16(20)31-3)21-24-25-22-27(21)26-19(17(33-22)11-18(28)29)12-5-7-14(23)8-6-12/h5-10,17H,4,11H2,1-3H3,(H,28,29)
InChIKey
UOASRQZPZAQSRU-UHFFFAOYSA-N
Compound name
2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-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

472.12167 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12895 212.8
[M+Na]+ 495.11089 225.5
[M+NH4]+ 490.15549 216.5
[M+K]+ 511.08483 219.7
[M-H]- 471.11439 214.0
[M+Na-2H]- 493.09634 216.8
[M]+ 472.12112 215.2
[M]- 472.12222 215.2
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.