CID 3079466

Brn 6019627

Structural Information

Molecular Formula
C17H9N5O6S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=NC(=O)N(C4=O)C5=CC=C(C=C5)[N+](=O)[O-])S3
InChI
InChI=1S/C17H9N5O6S/c23-15-18-16-21(17(24)20(15)10-2-4-11(5-3-10)22(25)26)19-14(29-16)9-1-6-12-13(7-9)28-8-27-12/h1-7H,8H2
InChIKey
PPCKUTCHDDGDPB-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[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

411.02734 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03462 185.3
[M+Na]+ 434.01656 202.2
[M+NH4]+ 429.06116 191.1
[M+K]+ 449.99050 201.5
[M-H]- 410.02006 192.7
[M+Na-2H]- 432.00201 191.2
[M]+ 411.02679 190.2
[M]- 411.02789 190.2
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.