CID 16125649

Akos024436262

Structural Information

Molecular Formula
C22H16ClN3S2
SMILES
C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H16ClN3S2/c23-17-10-8-16(9-11-17)20-13-18(21-7-4-12-27-21)25-26(20)22-24-19(14-28-22)15-5-2-1-3-6-15/h1-12,14,20H,13H2
InChIKey
DHTDFZUEEVVCCL-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-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

421.04742 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05470 197.5
[M+Na]+ 444.03664 211.6
[M-H]- 420.04014 212.2
[M+NH4]+ 439.08124 211.7
[M+K]+ 460.01058 203.4
[M+H-H2O]+ 404.04468 190.6
[M+HCOO]- 466.04562 208.4
[M+CH3COO]- 480.06127 209.1
[M+Na-2H]- 442.02209 191.1
[M]+ 421.04687 204.0
[M]- 421.04797 204.0
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.