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 188.0
[M+Na]+ 419.04205 202.8
[M-H]- 395.04555 198.7
[M+NH4]+ 414.08665 197.9
[M+K]+ 435.01599 199.7
[M+H-H2O]+ 379.05009 180.5
[M+HCOO]- 441.05103 203.2
[M+CH3COO]- 455.06668 200.1
[M+Na-2H]- 417.02750 189.4
[M]+ 396.05228 198.6
[M]- 396.05338 198.6
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.