CID 353725

Nsc602807

Structural Information

Molecular Formula
C18H11N3O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=C(N=C4S3)C5=CC=CC=C5)C=O
InChI
InChI=1S/C18H11N3O3S/c22-9-13-16(11-4-2-1-3-5-11)19-18-21(13)20-17(25-18)12-6-7-14-15(8-12)24-10-23-14/h1-9H,10H2
InChIKey
BBHCKZWRGFLIAU-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.05212 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05940 176.1
[M+Na]+ 372.04134 190.0
[M-H]- 348.04484 188.1
[M+NH4]+ 367.08594 191.3
[M+K]+ 388.01528 187.4
[M+H-H2O]+ 332.04938 171.0
[M+HCOO]- 394.05032 193.7
[M+CH3COO]- 408.06597 189.5
[M+Na-2H]- 370.02679 175.9
[M]+ 349.05157 185.0
[M]- 349.05267 185.0
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.