CID 5900690

618081-46-2

Structural Information

Molecular Formula
C22H27BrN2O2S2
SMILES
CCCCCCN1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CCCCC)/SC1=S
InChI
InChI=1S/C22H27BrN2O2S2/c1-3-5-7-9-13-25-21(27)19(29-22(25)28)18-16-14-15(23)10-11-17(16)24(20(18)26)12-8-6-4-2/h10-11,14H,3-9,12-13H2,1-2H3/b19-18-
InChIKey
QKQUDZCSPUMAMO-HNENSFHCSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.06973 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.07701 198.0
[M+Na]+ 517.05895 210.8
[M-H]- 493.06245 205.6
[M+NH4]+ 512.10355 213.8
[M+K]+ 533.03289 195.3
[M+H-H2O]+ 477.06699 199.2
[M+HCOO]- 539.06793 204.4
[M+CH3COO]- 553.08358 232.3
[M+Na-2H]- 515.04440 191.9
[M]+ 494.06918 221.9
[M]- 494.07028 221.9
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.