CID 5941419

617697-80-0

Structural Information

Molecular Formula
C20H15BrN2O2S2
SMILES
CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=CC=C4)/C1=O
InChI
InChI=1S/C20H15BrN2O2S2/c1-2-22-15-9-8-13(21)10-14(15)16(18(22)24)17-19(25)23(20(26)27-17)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b17-16-
InChIKey
PERMIENVUHUEGE-MSUUIHNZSA-N
Compound name
(5Z)-3-benzyl-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.97583 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.98311 187.2
[M+Na]+ 480.96505 202.3
[M-H]- 456.96855 198.8
[M+NH4]+ 476.00965 204.1
[M+K]+ 496.93899 187.6
[M+H-H2O]+ 440.97309 189.0
[M+HCOO]- 502.97403 195.9
[M+CH3COO]- 516.98968 200.0
[M+Na-2H]- 478.95050 183.7
[M]+ 457.97528 208.5
[M]- 457.97638 208.5
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.