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 202.2
[M+Na]+ 440.11472 205.4
[M-H]- 416.11822 207.4
[M+NH4]+ 435.15932 214.8
[M+K]+ 456.08866 197.5
[M+H-H2O]+ 400.12276 194.2
[M+HCOO]- 462.12370 206.9
[M+CH3COO]- 476.13935 225.8
[M+Na-2H]- 438.10017 196.0
[M]+ 417.12495 205.4
[M]- 417.12605 205.4
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.