CID 3045339

Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-

Structural Information

Molecular Formula
C18H13N3O3S
SMILES
COC1=CC=C(C=C1)C2=CN3C(=N2)SC(=N3)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H13N3O3S/c1-22-13-5-2-11(3-6-13)14-9-21-18(19-14)25-17(20-21)12-4-7-15-16(8-12)24-10-23-15/h2-9H,10H2,1H3
InChIKey
SUWIXCUQJKAWLE-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06775 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.075026 176.0
[M+Na]+ 374.056968 189.6
[M-H]- 350.060474 188.0
[M+NH4]+ 369.101573 191.2
[M+K]+ 390.030908 187.6
[M+H-H2O]+ 334.065010 170.8
[M+HCOO]- 396.065951 193.4
[M+CH3COO]- 410.081601 189.4
[M+Na-2H]- 372.042416 175.9
[M]+ 351.06720142 185.6
[M]- 351.06829858 185.6
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.