CID 5830356

617697-75-3

Structural Information

Molecular Formula
C21H17BrN2O2S2
SMILES
CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC4=CC=CC=C4)/C1=O
InChI
InChI=1S/C21H17BrN2O2S2/c1-2-23-16-9-8-14(22)12-15(16)17(19(23)25)18-20(26)24(21(27)28-18)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3/b18-17-
InChIKey
NSCNGPBRNFNAOU-ZCXUNETKSA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.9915 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.99878 191.2
[M+Na]+ 494.98072 205.8
[M-H]- 470.98422 202.6
[M+NH4]+ 490.02532 207.5
[M+K]+ 510.95466 191.0
[M+H-H2O]+ 454.98876 192.8
[M+HCOO]- 516.98970 199.6
[M+CH3COO]- 531.00535 203.6
[M+Na-2H]- 492.96617 187.3
[M]+ 471.99095 212.8
[M]- 471.99205 212.8
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.