CID 5908847

618081-28-0

Structural Information

Molecular Formula
C25H25BrN2O4S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC4=CC(=C(C=C4)OC)OC)/C1=O
InChI
InChI=1S/C25H25BrN2O4S2/c1-4-5-11-27-18-8-7-16(26)14-17(18)21(23(27)29)22-24(30)28(25(33)34-22)12-10-15-6-9-19(31-2)20(13-15)32-3/h6-9,13-14H,4-5,10-12H2,1-3H3/b22-21-
InChIKey
KQSPMLGJAZIMPI-DQRAZIAOSA-N
Compound name
(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.0439 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.05118 211.8
[M+Na]+ 583.03312 224.7
[M-H]- 559.03662 222.8
[M+NH4]+ 578.07772 224.7
[M+K]+ 599.00706 210.5
[M+H-H2O]+ 543.04116 212.8
[M+HCOO]- 605.04210 218.9
[M+CH3COO]- 619.05775 242.8
[M+Na-2H]- 581.01857 206.0
[M]+ 560.04335 237.5
[M]- 560.04445 237.5
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.