CID 3007472

Chembl27356

Structural Information

Molecular Formula
C20H19ClN2OS
SMILES
C=C(C1=CC=CC=C1OCCCSC2=CC=C(C=C2)Cl)N3C=CN=C3
InChI
InChI=1S/C20H19ClN2OS/c1-16(23-12-11-22-15-23)19-5-2-3-6-20(19)24-13-4-14-25-18-9-7-17(21)8-10-18/h2-3,5-12,15H,1,4,13-14H2
InChIKey
SDDSFYBUEPYDFE-UHFFFAOYSA-N
Compound name
1-[1-[2-[3-(4-chlorophenyl)sulfanylpropoxy]phenyl]ethenyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09067 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09795 186.7
[M+Na]+ 393.07989 195.1
[M-H]- 369.08339 193.8
[M+NH4]+ 388.12449 199.3
[M+K]+ 409.05383 187.3
[M+H-H2O]+ 353.08793 177.5
[M+HCOO]- 415.08887 198.5
[M+CH3COO]- 429.10452 196.6
[M+Na-2H]- 391.06534 185.3
[M]+ 370.09012 192.3
[M]- 370.09122 192.3
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

No patent data available for this compound.