CID 6435701

Brn 4510899

Structural Information

Molecular Formula
C18H19NOS3
SMILES
CCN(CC)C(=S)S/C(=C/C(=O)C1=CC=CS1)/C2=CC=CC=C2
InChI
InChI=1S/C18H19NOS3/c1-3-19(4-2)18(21)23-17(14-9-6-5-7-10-14)13-15(20)16-11-8-12-22-16/h5-13H,3-4H2,1-2H3/b17-13+
InChIKey
UHKPNOIVGJGYRC-GHRIWEEISA-N
Compound name
[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.06287 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07015 186.5
[M+Na]+ 384.05209 191.5
[M-H]- 360.05559 192.6
[M+NH4]+ 379.09669 201.3
[M+K]+ 400.02603 184.5
[M+H-H2O]+ 344.06013 179.3
[M+HCOO]- 406.06107 192.4
[M+CH3COO]- 420.07672 214.7
[M+Na-2H]- 382.03754 181.9
[M]+ 361.06232 188.5
[M]- 361.06342 188.5
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.