CID 3045340

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

Structural Information

Molecular Formula
C21H13N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C=C(N=C4S3)C5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C21H13N3O2S/c1-2-6-15-13(4-1)5-3-7-16(15)17-11-24-21(22-17)27-20(23-24)14-8-9-18-19(10-14)26-12-25-18/h1-11H,12H2
InChIKey
HKHHTYXDILKRMK-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-naphthalen-1-ylimidazo[2,1-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.07285 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08013 180.3
[M+Na]+ 394.06207 195.2
[M-H]- 370.06557 193.4
[M+NH4]+ 389.10667 195.6
[M+K]+ 410.03601 191.5
[M+H-H2O]+ 354.07011 174.9
[M+HCOO]- 416.07105 197.6
[M+CH3COO]- 430.08670 193.6
[M+Na-2H]- 392.04752 181.5
[M]+ 371.07230 189.7
[M]- 371.07340 189.7
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.