CID 11111893

538368-27-3

Structural Information

Molecular Formula
C21H25ClN2OS
SMILES
CN(C)CCCCNC(=O)/C=C/C1=CC=CC=C1SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H25ClN2OS/c1-24(2)16-6-5-15-23-21(25)14-9-17-7-3-4-8-20(17)26-19-12-10-18(22)11-13-19/h3-4,7-14H,5-6,15-16H2,1-2H3,(H,23,25)/b14-9+
InChIKey
RVXKUSLFQCZMJA-NTEUORMPSA-N
Compound name
(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

86
Patents

388.1376 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14488 194.0
[M+Na]+ 411.12682 199.0
[M-H]- 387.13032 201.0
[M+NH4]+ 406.17142 206.9
[M+K]+ 427.10076 191.8
[M+H-H2O]+ 371.13486 185.7
[M+HCOO]- 433.13580 208.3
[M+CH3COO]- 447.15145 225.4
[M+Na-2H]- 409.11227 192.9
[M]+ 388.13705 199.7
[M]- 388.13815 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe