CID 3079463

Brn 6016586

Structural Information

Molecular Formula
C18H12N4O5S
SMILES
COC1=CC=C(C=C1)N2C(=O)N=C3N(C2=O)N=C(S3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H12N4O5S/c1-25-12-5-3-11(4-6-12)21-16(23)19-17-22(18(21)24)20-15(28-17)10-2-7-13-14(8-10)27-9-26-13/h2-8H,9H2,1H3
InChIKey
KCWNDBNTIRMPGD-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-[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

396.05283 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06011 187.6
[M+Na]+ 419.04205 204.9
[M+NH4]+ 414.08665 194.1
[M+K]+ 435.01599 200.7
[M-H]- 395.04555 194.2
[M+Na-2H]- 417.02750 193.6
[M]+ 396.05228 192.6
[M]- 396.05338 192.6
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.