CID 3079869

126598-25-2

Structural Information

Molecular Formula
C19H13ClN4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C4N3N=C(C(S4)CC(=O)O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C19H13ClN4O4S/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
NHIXWUWATNTKLN-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-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

428.0346 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.04188 194.3
[M+Na]+ 451.02382 205.5
[M-H]- 427.02732 202.2
[M+NH4]+ 446.06842 202.6
[M+K]+ 466.99776 201.6
[M+H-H2O]+ 411.03186 187.0
[M+HCOO]- 473.03280 199.1
[M+CH3COO]- 487.04845 203.7
[M+Na-2H]- 449.00927 192.6
[M]+ 428.03405 201.4
[M]- 428.03515 201.4
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.