CID 16125653

Akos024436270

Structural Information

Molecular Formula
C23H18ClN3OS2
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=CC=CS5
InChI
InChI=1S/C23H18ClN3OS2/c1-28-18-10-6-16(7-11-18)21-13-19(22-3-2-12-29-22)26-27(21)23-25-20(14-30-23)15-4-8-17(24)9-5-15/h2-12,14,21H,13H2,1H3
InChIKey
GYUAYVDBXCCCMZ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-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

451.05798 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.06526 205.1
[M+Na]+ 474.04720 219.0
[M-H]- 450.05070 220.1
[M+NH4]+ 469.09180 218.2
[M+K]+ 490.02114 211.2
[M+H-H2O]+ 434.05524 198.2
[M+HCOO]- 496.05618 215.8
[M+CH3COO]- 510.07183 216.3
[M+Na-2H]- 472.03265 198.0
[M]+ 451.05743 213.5
[M]- 451.05853 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.