CID 5903513

618075-42-6

Structural Information

Molecular Formula
C23H29BrN2O2S2
SMILES
CCCCCCCCN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CCCC)/SC1=S
InChI
InChI=1S/C23H29BrN2O2S2/c1-3-5-7-8-9-10-14-26-22(28)20(30-23(26)29)19-17-15-16(24)11-12-18(17)25(21(19)27)13-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3/b20-19-
InChIKey
UUEHYTJQJGSVQK-VXPUYCOJSA-N
Compound name
(5Z)-5-(5-bromo-1-butyl-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

508.0854 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09268 202.0
[M+Na]+ 531.07462 214.3
[M-H]- 507.07812 209.3
[M+NH4]+ 526.11922 217.2
[M+K]+ 547.04856 198.6
[M+H-H2O]+ 491.08266 203.0
[M+HCOO]- 553.08360 208.0
[M+CH3COO]- 567.09925 234.9
[M+Na-2H]- 529.06007 195.5
[M]+ 508.08485 226.1
[M]- 508.08595 226.1
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.