CID 16125481

Akos024436288

Structural Information

Molecular Formula
C22H16N4O2S2
SMILES
C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H16N4O2S2/c27-26(28)17-10-8-16(9-11-17)20-13-18(21-7-4-12-29-21)24-25(20)22-23-19(14-30-22)15-5-2-1-3-6-15/h1-12,14,20H,13H2
InChIKey
XBHSDJSWIQMWAR-UHFFFAOYSA-N
Compound name
2-[3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.07147 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07875 199.1
[M+Na]+ 455.06069 208.5
[M-H]- 431.06419 213.7
[M+NH4]+ 450.10529 210.1
[M+K]+ 471.03463 197.9
[M+H-H2O]+ 415.06873 195.6
[M+HCOO]- 477.06967 214.8
[M+CH3COO]- 491.08532 216.1
[M+Na-2H]- 453.04614 197.0
[M]+ 432.07092 200.5
[M]- 432.07202 200.5
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.