CID 3004845

Nsc659964

Structural Information

Molecular Formula
C19H20N2OS2
SMILES
C=CCNC(=S)N/C=C(/C1=CC=CC=C1)\S(=O)CC2=CC=CC=C2
InChI
InChI=1S/C19H20N2OS2/c1-2-13-20-19(23)21-14-18(17-11-7-4-8-12-17)24(22)15-16-9-5-3-6-10-16/h2-12,14H,1,13,15H2,(H2,20,21,23)/b18-14-
InChIKey
LRDZDMAGNZCXSS-JXAWBTAJSA-N
Compound name
1-[(Z)-2-benzylsulfinyl-2-phenylethenyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1017 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10898 182.6
[M+Na]+ 379.09092 185.9
[M-H]- 355.09442 187.3
[M+NH4]+ 374.13552 194.6
[M+K]+ 395.06486 177.6
[M+H-H2O]+ 339.09896 174.1
[M+HCOO]- 401.09990 194.0
[M+CH3COO]- 415.11555 214.1
[M+Na-2H]- 377.07637 181.8
[M]+ 356.10115 181.4
[M]- 356.10225 181.4
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.