CID 3079460

Brn 6011284

Structural Information

Molecular Formula
C18H12N4O4S
SMILES
CC1=CC=C(C=C1)N2C(=O)N=C3N(C2=O)N=C(S3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H12N4O4S/c1-10-2-5-12(6-3-10)21-16(23)19-17-22(18(21)24)20-15(27-17)11-4-7-13-14(8-11)26-9-25-13/h2-8H,9H2,1H3
InChIKey
LLBCMZJNTHQLRU-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[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

380.05792 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06520 185.8
[M+Na]+ 403.04714 201.1
[M-H]- 379.05064 196.5
[M+NH4]+ 398.09174 196.5
[M+K]+ 419.02108 197.2
[M+H-H2O]+ 363.05518 178.4
[M+HCOO]- 425.05612 200.9
[M+CH3COO]- 439.07177 198.1
[M+Na-2H]- 401.03259 186.8
[M]+ 380.05737 195.1
[M]- 380.05847 195.1
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.