CID 3079861

126598-12-7

Structural Information

Molecular Formula
C21H19ClN4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H19ClN4O5S/c1-29-14-8-12(9-15(30-2)19(14)31-3)20-23-24-21-26(20)25-18(16(32-21)10-17(27)28)11-4-6-13(22)7-5-11/h4-9,16H,10H2,1-3H3,(H,27,28)
InChIKey
BPKFJBZXVQNAJP-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-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

474.07648 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.08376 210.1
[M+Na]+ 497.06570 225.1
[M+NH4]+ 492.11030 215.2
[M+K]+ 513.03964 218.5
[M-H]- 473.06920 213.0
[M+Na-2H]- 495.05115 215.4
[M]+ 474.07593 213.7
[M]- 474.07703 213.7
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.