CID 5916750

617697-79-7

Structural Information

Molecular Formula
C21H25BrN2O2S2
SMILES
CCCCCCCCN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CC)/SC1=S
InChI
InChI=1S/C21H25BrN2O2S2/c1-3-5-6-7-8-9-12-24-20(26)18(28-21(24)27)17-15-13-14(22)10-11-16(15)23(4-2)19(17)25/h10-11,13H,3-9,12H2,1-2H3/b18-17-
InChIKey
ONJAWHYQBWGACA-ZCXUNETKSA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.05408 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.06136 194.1
[M+Na]+ 503.04330 207.3
[M-H]- 479.04680 201.8
[M+NH4]+ 498.08790 210.4
[M+K]+ 519.01724 192.0
[M+H-H2O]+ 463.05134 195.4
[M+HCOO]- 525.05228 200.7
[M+CH3COO]- 539.06793 229.7
[M+Na-2H]- 501.02875 188.4
[M]+ 480.05353 217.6
[M]- 480.05463 217.6
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.