CID 5844501

618077-65-9

Structural Information

Molecular Formula
C23H21BrN2O3S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=C(C=C4)OC)/C1=O
InChI
InChI=1S/C23H21BrN2O3S2/c1-3-4-11-25-18-10-7-15(24)12-17(18)19(21(25)27)20-22(28)26(23(30)31-20)13-14-5-8-16(29-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3/b20-19-
InChIKey
VPSQTGQBUWTVFW-VXPUYCOJSA-N
Compound name
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0177 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.02498 200.3
[M+Na]+ 539.00692 203.0
[M+NH4]+ 534.05152 203.6
[M+K]+ 554.98086 201.4
[M-H]- 515.01042 202.4
[M+Na-2H]- 536.99237 200.7
[M]+ 516.01715 200.8
[M]- 516.01825 200.8
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.