CID 3077089

133405-43-3

Structural Information

Molecular Formula
C36H31FN4O2S
SMILES
CC1C(=O)N(C(S1)C2=C(NC3=CC=CC=C32)C4=CC=C(C=C4)C)C5=CC=CC=C5C6=NN(C(C6)C7=CC=CC=C7F)C(=O)C
InChI
InChI=1S/C36H31FN4O2S/c1-21-16-18-24(19-17-21)34-33(27-12-5-8-14-29(27)38-34)36-40(35(43)22(2)44-36)31-15-9-6-11-26(31)30-20-32(41(39-30)23(3)42)25-10-4-7-13-28(25)37/h4-19,22,32,36,38H,20H2,1-3H3
InChIKey
FGOCDDKZJQXBEM-UHFFFAOYSA-N
Compound name
3-[2-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-5-methyl-2-[2-(4-methylphenyl)-1H-indol-3-yl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.21515 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.22243 245.7
[M+Na]+ 625.20437 254.9
[M-H]- 601.20787 260.4
[M+NH4]+ 620.24897 249.3
[M+K]+ 641.17831 245.2
[M+H-H2O]+ 585.21241 235.2
[M+HCOO]- 647.21335 254.5
[M+CH3COO]- 661.22900 251.6
[M+Na-2H]- 623.18982 232.2
[M]+ 602.21460 247.6
[M]- 602.21570 247.6
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.