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 206.9
[M+Na]+ 497.06570 217.2
[M-H]- 473.06920 212.4
[M+NH4]+ 492.11030 213.2
[M+K]+ 513.03964 211.3
[M+H-H2O]+ 457.07374 197.5
[M+HCOO]- 519.07468 213.1
[M+CH3COO]- 533.09033 215.1
[M+Na-2H]- 495.05115 204.6
[M]+ 474.07593 216.9
[M]- 474.07703 216.9
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.