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 188.7
[M+Na]+ 434.01656 200.1
[M-H]- 410.02006 199.3
[M+NH4]+ 429.06116 196.1
[M+K]+ 449.99050 193.1
[M+H-H2O]+ 394.02460 184.8
[M+HCOO]- 456.02554 204.3
[M+CH3COO]- 470.04119 214.1
[M+Na-2H]- 432.00201 194.3
[M]+ 411.02679 194.8
[M]- 411.02789 194.8
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.