CID 3079454

Brn 6012715

Structural Information

Molecular Formula
C17H9ClN4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=NC(=O)N(C4=O)C5=CC=C(C=C5)Cl)S3
InChI
InChI=1S/C17H9ClN4O4S/c18-10-2-4-11(5-3-10)21-15(23)19-16-22(17(21)24)20-14(27-16)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8H2
InChIKey
BOIZBJZAQCYJHB-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.0033 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01058 188.4
[M+Na]+ 422.99252 204.5
[M-H]- 398.99602 199.0
[M+NH4]+ 418.03712 199.1
[M+K]+ 438.96646 200.1
[M+H-H2O]+ 383.00056 181.1
[M+HCOO]- 445.00150 199.0
[M+CH3COO]- 459.01715 200.6
[M+Na-2H]- 420.97797 189.3
[M]+ 400.00275 199.4
[M]- 400.00385 199.4
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.