CID 3045320

Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-nitrophenyl)-

Structural Information

Molecular Formula
C20H18N4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C=C(N=C3S2)C4=CC=C(C=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C20H18N4O5S/c1-4-29-18-16(27-2)9-13(10-17(18)28-3)19-22-23-11-15(21-20(23)30-19)12-5-7-14(8-6-12)24(25)26/h5-11H,4H2,1-3H3
InChIKey
SDPAGAXNICGJIM-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0998 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10708 199.3
[M+Na]+ 449.08902 208.6
[M-H]- 425.09252 208.6
[M+NH4]+ 444.13362 209.6
[M+K]+ 465.06296 200.1
[M+H-H2O]+ 409.09706 194.6
[M+HCOO]- 471.09800 218.0
[M+CH3COO]- 485.11365 219.5
[M+Na-2H]- 447.07447 201.3
[M]+ 426.09925 207.5
[M]- 426.10035 207.5
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.