CID 16125599

Akos024436261

Structural Information

Molecular Formula
C22H17N3S2
SMILES
C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H17N3S2/c1-3-8-16(9-4-1)19-15-27-22(23-19)25-20(17-10-5-2-6-11-17)14-18(24-25)21-12-7-13-26-21/h1-13,15,20H,14H2
InChIKey
XXAQABLAEGPJOZ-UHFFFAOYSA-N
Compound name
4-phenyl-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0864 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09368 187.9
[M+Na]+ 410.07562 200.9
[M-H]- 386.07912 202.6
[M+NH4]+ 405.12022 202.5
[M+K]+ 426.04956 193.7
[M+H-H2O]+ 370.08366 181.1
[M+HCOO]- 432.08460 203.7
[M+CH3COO]- 446.10025 199.9
[M+Na-2H]- 408.06107 183.0
[M]+ 387.08585 192.2
[M]- 387.08695 192.2
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.