CID 3079867

126598-23-0

Structural Information

Molecular Formula
C19H14N4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C4N3N=C(C(S4)CC(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C19H14N4O4S/c24-16(25)9-15-17(11-4-2-1-3-5-11)22-23-18(20-21-19(23)28-15)12-6-7-13-14(8-12)27-10-26-13/h1-8,15H,9-10H2,(H,24,25)
InChIKey
LCONGYWDXPDARU-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-6-phenyl-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

394.07358 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08086 187.1
[M+Na]+ 417.06280 201.3
[M+NH4]+ 412.10740 193.7
[M+K]+ 433.03674 197.8
[M-H]- 393.06630 193.0
[M+Na-2H]- 415.04825 191.6
[M]+ 394.07303 191.2
[M]- 394.07413 191.2
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.