CID 3079866

126598-20-7

Structural Information

Molecular Formula
C22H21BrN4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)Br)OC
InChI
InChI=1S/C22H21BrN4O5S/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
KLLDBWKKCKKMCF-UHFFFAOYSA-N
Compound name
2-[6-(4-bromophenyl)-3-(4-ethoxy-3,5-dimethoxyphenyl)-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

532.0416 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.04888 210.0
[M+Na]+ 555.03082 214.1
[M+NH4]+ 550.07542 211.3
[M+K]+ 571.00476 214.2
[M-H]- 531.03432 211.0
[M+Na-2H]- 553.01627 211.7
[M]+ 532.04105 210.0
[M]- 532.04215 210.0
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.