CID 16125655

Akos024436279

Structural Information

Molecular Formula
C23H18ClN3S2
SMILES
CC1=CC=C(C=C1)C2CC(=NN2C3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=CC=CS5
InChI
InChI=1S/C23H18ClN3S2/c1-15-4-6-17(7-5-15)21-13-19(22-3-2-12-28-22)26-27(21)23-25-20(14-29-23)16-8-10-18(24)11-9-16/h2-12,14,21H,13H2,1H3
InChIKey
YBUJFCSSQSKNMT-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-[3-(4-methylphenyl)-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

435.06308 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07036 202.1
[M+Na]+ 458.05230 216.4
[M-H]- 434.05580 217.0
[M+NH4]+ 453.09690 216.1
[M+K]+ 474.02624 208.0
[M+H-H2O]+ 418.06034 195.2
[M+HCOO]- 480.06128 212.7
[M+CH3COO]- 494.07693 213.6
[M+Na-2H]- 456.03775 194.7
[M]+ 435.06253 209.3
[M]- 435.06363 209.3
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.