CID 6435748

Brn 5606965

Structural Information

Molecular Formula
C22H27NO2S2
SMILES
CCCCN(CCCC)C(=S)S/C(=C/C(=O)C1=CC=CO1)/C2=CC=CC=C2
InChI
InChI=1S/C22H27NO2S2/c1-3-5-14-23(15-6-4-2)22(26)27-21(18-11-8-7-9-12-18)17-19(24)20-13-10-16-25-20/h7-13,16-17H,3-6,14-15H2,1-2H3/b21-17+
InChIKey
URTJEOWMRMTMNQ-HEHNFIMWSA-N
Compound name
[(E)-3-(furan-2-yl)-3-oxo-1-phenylprop-1-enyl] N,N-dibutylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.14832 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15560 202.3
[M+Na]+ 424.13754 205.4
[M-H]- 400.14104 209.3
[M+NH4]+ 419.18214 214.4
[M+K]+ 440.11148 200.8
[M+H-H2O]+ 384.14558 194.2
[M+HCOO]- 446.14652 212.7
[M+CH3COO]- 460.16217 223.6
[M+Na-2H]- 422.12299 196.8
[M]+ 401.14777 207.8
[M]- 401.14887 207.8
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.