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 178.1
[M+Na]+ 389.03149 188.5
[M-H]- 365.03499 190.0
[M+NH4]+ 384.07609 190.9
[M+K]+ 405.00543 182.7
[M+H-H2O]+ 349.03953 176.5
[M+HCOO]- 411.04047 195.9
[M+CH3COO]- 425.05612 205.9
[M+Na-2H]- 387.01694 181.8
[M]+ 366.04172 183.4
[M]- 366.04282 183.4
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.