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]+ 413.091416 194.8
[M+Na]+ 435.073358 204.6
[M-H]- 411.076864 204.4
[M+NH4]+ 430.117963 205.7
[M+K]+ 451.047298 196.3
[M+H-H2O]+ 395.081400 190.3
[M+HCOO]- 457.082341 214.0
[M+CH3COO]- 471.097991 216.6
[M+Na-2H]- 433.058806 197.3
[M]+ 412.08359142 202.7
[M]- 412.08468858 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.