CID 16125596

Akos024436272

Structural Information

Molecular Formula
C24H21N3O2S2
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C3=NC(=CS3)C4=CC=C(C=C4)OC)C5=CC=CS5
InChI
InChI=1S/C24H21N3O2S2/c1-28-18-9-5-16(6-10-18)21-15-31-24(25-21)27-22(17-7-11-19(29-2)12-8-17)14-20(26-27)23-4-3-13-30-23/h3-13,15,22H,14H2,1-2H3
InChIKey
GBFPHMNTXVUHDI-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-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

447.1075 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.11478 203.6
[M+Na]+ 470.09672 216.1
[M-H]- 446.10022 218.6
[M+NH4]+ 465.14132 215.9
[M+K]+ 486.07066 209.7
[M+H-H2O]+ 430.10476 196.7
[M+HCOO]- 492.10570 218.9
[M+CH3COO]- 506.12135 214.8
[M+Na-2H]- 468.08217 197.1
[M]+ 447.10695 211.6
[M]- 447.10805 211.6
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.