CID 3045323

91918-77-3

Structural Information

Molecular Formula
C20H16N4O3S2
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=C(N=C3S2)C4=CC=CC=C4)SC#N
InChI
InChI=1S/C20H16N4O3S2/c1-25-14-9-13(10-15(26-2)17(14)27-3)18-23-24-19(28-11-21)16(22-20(24)29-18)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKey
OANCEOGZLQLTPE-UHFFFAOYSA-N
Compound name
[6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.06638 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.07366 203.4
[M+Na]+ 447.05560 218.4
[M-H]- 423.05910 210.2
[M+NH4]+ 442.10020 214.4
[M+K]+ 463.02954 211.1
[M+H-H2O]+ 407.06364 189.4
[M+HCOO]- 469.06458 213.2
[M+CH3COO]- 483.08023 212.4
[M+Na-2H]- 445.04105 200.3
[M]+ 424.06583 208.7
[M]- 424.06693 208.7
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.