CID 5895811

2-{(3z)-3-[3-(4-fluorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-2-oxo-2,3-dihydro-1h-indol-1-yl}-n-(4-methylphenyl)acetamide

Structural Information

Molecular Formula
C27H20FN3O3S2
SMILES
CC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3/C(=C/4\C(=O)N(C(=S)S4)CC5=CC=C(C=C5)F)/C2=O
InChI
InChI=1S/C27H20FN3O3S2/c1-16-6-12-19(13-7-16)29-22(32)15-30-21-5-3-2-4-20(21)23(25(30)33)24-26(34)31(27(35)36-24)14-17-8-10-18(28)11-9-17/h2-13H,14-15H2,1H3,(H,29,32)/b24-23-
InChIKey
IZDXERVATZIIHK-VHXPQNKSSA-N
Compound name
2-[(3Z)-3-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.093 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.10028 223.5
[M+Na]+ 540.08222 232.6
[M-H]- 516.08572 233.7
[M+NH4]+ 535.12682 232.4
[M+K]+ 556.05616 223.3
[M+H-H2O]+ 500.09026 215.6
[M+HCOO]- 562.09120 231.4
[M+CH3COO]- 576.10685 230.8
[M+Na-2H]- 538.06767 215.7
[M]+ 517.09245 225.2
[M]- 517.09355 225.2
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.