CID 3045331

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

Structural Information

Molecular Formula
C17H10N4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C=C(N=C4S3)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C17H10N4O4S/c22-21(23)12-4-1-10(2-5-12)13-8-20-17(18-13)26-16(19-20)11-3-6-14-15(7-11)25-9-24-14/h1-8H,9H2
InChIKey
RJHQCLWWEZEFGE-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-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

366.04227 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04955 174.0
[M+Na]+ 389.03149 189.5
[M+NH4]+ 384.07609 182.1
[M+K]+ 405.00543 189.8
[M-H]- 365.03499 182.5
[M+Na-2H]- 387.01694 180.4
[M]+ 366.04172 179.1
[M]- 366.04282 179.1
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.