CID 16125708

Chembl3589300

Structural Information

Molecular Formula
C23H17N3O2S2
SMILES
C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C23H17N3O2S2/c1-2-5-15(6-3-1)18-13-30-23(24-18)26-19(12-17(25-26)22-7-4-10-29-22)16-8-9-20-21(11-16)28-14-27-20/h1-11,13,19H,12,14H2
InChIKey
JYFCBRJJVXLESQ-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.07623 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08351 193.4
[M+Na]+ 454.06545 207.4
[M-H]- 430.06895 211.2
[M+NH4]+ 449.11005 207.0
[M+K]+ 470.03939 204.8
[M+H-H2O]+ 414.07349 190.9
[M+HCOO]- 476.07443 208.0
[M+CH3COO]- 490.09008 206.1
[M+Na-2H]- 452.05090 187.0
[M]+ 431.07568 201.2
[M]- 431.07678 201.2
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.