CID 3079465

Brn 6023027

Structural Information

Molecular Formula
C19H15N5O7S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])S2
InChI
InChI=1S/C19H15N5O7S/c1-29-13-8-10(9-14(30-2)15(13)31-3)16-21-23-18(32-16)20-17(25)22(19(23)26)11-4-6-12(7-5-11)24(27)28/h4-9H,1-3H3
InChIKey
CWSKSGJEEFAVNZ-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-[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

457.0692 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.07648 203.8
[M+Na]+ 480.05842 214.4
[M-H]- 456.06192 212.0
[M+NH4]+ 475.10302 209.2
[M+K]+ 496.03236 205.3
[M+H-H2O]+ 440.06646 197.4
[M+HCOO]- 502.06740 220.7
[M+CH3COO]- 516.08305 225.0
[M+Na-2H]- 478.04387 208.4
[M]+ 457.06865 212.6
[M]- 457.06975 212.6
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.