CID 6435748

Carbamodithioic acid, dibutyl-, 3-(2-furanyl)-3-oxo-1-phenyl-1-propenyl ester

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]+ 402.155596 202.3
[M+Na]+ 424.137538 205.4
[M-H]- 400.141044 209.3
[M+NH4]+ 419.182143 214.4
[M+K]+ 440.111478 200.8
[M+H-H2O]+ 384.145580 194.2
[M+HCOO]- 446.146521 212.7
[M+CH3COO]- 460.162171 223.6
[M+Na-2H]- 422.122986 196.8
[M]+ 401.14777142 207.8
[M]- 401.14886858 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.