CID 6435749

Brn 5606966

Structural Information

Molecular Formula
C22H27NOS3
SMILES
CCCCN(CCCC)C(=S)S/C(=C/C(=O)C1=CC=CS1)/C2=CC=CC=C2
InChI
InChI=1S/C22H27NOS3/c1-3-5-14-23(15-6-4-2)22(25)27-21(18-11-8-7-9-12-18)17-19(24)20-13-10-16-26-20/h7-13,16-17H,3-6,14-15H2,1-2H3/b21-17+
InChIKey
ADONIAMNULUWPI-HEHNFIMWSA-N
Compound name
[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-dibutylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1255 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13278 193.2
[M+Na]+ 440.11472 200.6
[M+NH4]+ 435.15932 200.6
[M+K]+ 456.08866 190.0
[M-H]- 416.11822 196.8
[M+Na-2H]- 438.10017 197.2
[M]+ 417.12495 196.5
[M]- 417.12605 196.5
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.