CID 3074647

160518-38-7

Structural Information

Molecular Formula
C17H23ClN2O2S
SMILES
CCCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)Cl
InChI
InChI=1S/C17H23ClN2O2S/c1-2-3-4-5-10-22-16-7-6-13(11-14(16)18)15(21)12-23-17-19-8-9-20-17/h6-7,11H,2-5,8-10,12H2,1H3,(H,19,20)
InChIKey
MRTMKZUZKATTSB-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-hexoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11688 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12416 182.8
[M+Na]+ 377.10610 189.3
[M-H]- 353.10960 185.0
[M+NH4]+ 372.15070 195.8
[M+K]+ 393.08004 182.7
[M+H-H2O]+ 337.11414 175.0
[M+HCOO]- 399.11508 191.4
[M+CH3COO]- 413.13073 206.8
[M+Na-2H]- 375.09155 179.4
[M]+ 354.11633 187.9
[M]- 354.11743 187.9
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.