CID 3079865

126598-19-4

Structural Information

Molecular Formula
C22H21ClN4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C22H21ClN4O5S/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
ZHDJFCHLVCLDRN-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-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

488.09213 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.09941 211.0
[M+Na]+ 511.08135 220.8
[M-H]- 487.08485 216.3
[M+NH4]+ 506.12595 216.7
[M+K]+ 527.05529 214.7
[M+H-H2O]+ 471.08939 201.4
[M+HCOO]- 533.09033 216.8
[M+CH3COO]- 547.10598 218.7
[M+Na-2H]- 509.06680 208.2
[M]+ 488.09158 221.3
[M]- 488.09268 221.3
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.