CID 3074608

2h-1-benzopyran-2-one, 3-(6-(2,4-dichlorophenyl)-7h-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazin-3-yl)-

Structural Information

Molecular Formula
C19H10Cl2N4O2S
SMILES
C1C(=NN2C(=NN=C2S1)C3=CC4=CC=CC=C4OC3=O)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C19H10Cl2N4O2S/c20-11-5-6-12(14(21)8-11)15-9-28-19-23-22-17(25(19)24-15)13-7-10-3-1-2-4-16(10)27-18(13)26/h1-8H,9H2
InChIKey
TYKSBJZFHADYQQ-UHFFFAOYSA-N
Compound name
3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.99014 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.99742 194.2
[M+Na]+ 450.97936 209.3
[M-H]- 426.98286 202.0
[M+NH4]+ 446.02396 203.5
[M+K]+ 466.95330 201.9
[M+H-H2O]+ 410.98740 184.4
[M+HCOO]- 472.98834 198.2
[M+CH3COO]- 487.00399 204.4
[M+Na-2H]- 448.96481 196.4
[M]+ 427.98959 203.1
[M]- 427.99069 203.1
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.