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]+ 472.998776 191.2
[M+Na]+ 494.980718 205.8
[M-H]- 470.984224 202.6
[M+NH4]+ 490.025323 207.5
[M+K]+ 510.954658 191.0
[M+H-H2O]+ 454.988760 192.8
[M+HCOO]- 516.989701 199.6
[M+CH3COO]- 531.005351 203.6
[M+Na-2H]- 492.966166 187.3
[M]+ 471.99095142 212.8
[M]- 471.99204858 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.