CID 3079467

Brn 6024347

Structural Information

Molecular Formula
C20H17N5O7S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])S2)OC
InChI
InChI=1S/C20H17N5O7S/c1-4-32-16-14(30-2)9-11(10-15(16)31-3)17-22-24-19(33-17)21-18(26)23(20(24)27)12-5-7-13(8-6-12)25(28)29/h5-10H,4H2,1-3H3
InChIKey
DSBALTFVDYVYNA-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)-[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

471.08487 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.09215 208.1
[M+Na]+ 494.07409 218.2
[M-H]- 470.07759 216.1
[M+NH4]+ 489.11869 213.0
[M+K]+ 510.04803 209.0
[M+H-H2O]+ 454.08213 201.5
[M+HCOO]- 516.08307 224.7
[M+CH3COO]- 530.09872 227.8
[M+Na-2H]- 492.05954 212.2
[M]+ 471.08432 217.1
[M]- 471.08542 217.1
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.