CID 3079457

Brn 6012684

Structural Information

Molecular Formula
C17H9FN4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=NC(=O)N(C4=O)C5=CC=C(C=C5)F)S3
InChI
InChI=1S/C17H9FN4O4S/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
BKFDQIBIFWMSJC-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[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

384.03287 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04015 183.8
[M+Na]+ 407.02209 199.6
[M-H]- 383.02559 193.3
[M+NH4]+ 402.06669 194.3
[M+K]+ 422.99603 195.4
[M+H-H2O]+ 367.03013 175.6
[M+HCOO]- 429.03107 198.2
[M+CH3COO]- 443.04672 196.0
[M+Na-2H]- 405.00754 184.8
[M]+ 384.03232 192.0
[M]- 384.03342 192.0
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.