CID 3045322

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

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C=C(N=C3S2)C4=CC=C(C=C4)C)OC
InChI
InChI=1S/C21H21N3O3S/c1-5-27-19-17(25-3)10-15(11-18(19)26-4)20-23-24-12-16(22-21(24)28-20)14-8-6-13(2)7-9-14/h6-12H,5H2,1-4H3
InChIKey
CJWVMIOMWUWPHY-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.13037 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 194.3
[M+Na]+ 418.11959 206.9
[M-H]- 394.12309 203.7
[M+NH4]+ 413.16419 207.8
[M+K]+ 434.09353 201.6
[M+H-H2O]+ 378.12763 185.9
[M+HCOO]- 440.12857 212.5
[M+CH3COO]- 454.14422 206.0
[M+Na-2H]- 416.10504 192.3
[M]+ 395.12982 205.7
[M]- 395.13092 205.7
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.