CID 3079870

126598-26-3

Structural Information

Molecular Formula
C19H13BrN4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C4N3N=C(C(S4)CC(=O)O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C19H13BrN4O4S/c20-12-4-1-10(2-5-12)17-15(8-16(25)26)29-19-22-21-18(24(19)23-17)11-3-6-13-14(7-11)28-9-27-13/h1-7,15H,8-9H2,(H,25,26)
InChIKey
RAXSOHJZTFDYRV-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-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

471.9841 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.99138 190.8
[M+Na]+ 494.97332 203.8
[M-H]- 470.97682 201.2
[M+NH4]+ 490.01792 201.0
[M+K]+ 510.94726 194.8
[M+H-H2O]+ 454.98136 191.3
[M+HCOO]- 516.98230 199.2
[M+CH3COO]- 530.99795 202.4
[M+Na-2H]- 492.95877 191.6
[M]+ 471.98355 214.2
[M]- 471.98465 214.2
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.