CID 16125651

Akos024436263

Structural Information

Molecular Formula
C22H15Cl2N3S2
SMILES
C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H15Cl2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2
InChIKey
VBKGHNKMVWNWTR-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.00845 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.01573 205.8
[M+Na]+ 477.99767 220.4
[M-H]- 454.00117 219.9
[M+NH4]+ 473.04227 219.2
[M+K]+ 493.97161 211.8
[M+H-H2O]+ 438.00571 198.8
[M+HCOO]- 500.00665 211.4
[M+CH3COO]- 514.02230 216.6
[M+Na-2H]- 475.98312 197.9
[M]+ 455.00790 213.5
[M]- 455.00900 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.