CID 3045342

6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C=C(N=C3S2)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H16N4O5S/c1-26-15-8-12(9-16(27-2)17(15)28-3)18-21-22-10-14(20-19(22)29-18)11-4-6-13(7-5-11)23(24)25/h4-10H,1-3H3
InChIKey
VYBLAUXSTTZHEN-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08414 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09142 194.8
[M+Na]+ 435.07336 204.6
[M-H]- 411.07686 204.4
[M+NH4]+ 430.11796 205.7
[M+K]+ 451.04730 196.3
[M+H-H2O]+ 395.08140 190.3
[M+HCOO]- 457.08234 214.0
[M+CH3COO]- 471.09799 216.6
[M+Na-2H]- 433.05881 197.3
[M]+ 412.08359 202.7
[M]- 412.08469 202.7
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.