CID 16125543

Chembl3589301

Structural Information

Molecular Formula
C24H19N3O2S2
SMILES
CC1=CC=C(C=C1)C2=CSC(=N2)N3C(CC(=N3)C4=CC=CS4)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C24H19N3O2S2/c1-15-4-6-16(7-5-15)19-13-31-24(25-19)27-20(12-18(26-27)23-3-2-10-30-23)17-8-9-21-22(11-17)29-14-28-21/h2-11,13,20H,12,14H2,1H3
InChIKey
QIWDMXKNKBCEMB-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.09186 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09914 198.7
[M+Na]+ 468.08108 212.8
[M-H]- 444.08458 216.6
[M+NH4]+ 463.12568 211.9
[M+K]+ 484.05502 210.0
[M+H-H2O]+ 428.08912 196.3
[M+HCOO]- 490.09006 212.8
[M+CH3COO]- 504.10571 211.1
[M+Na-2H]- 466.06653 191.2
[M]+ 445.09131 207.2
[M]- 445.09241 207.2
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.