CID 3074665

160518-48-9

Structural Information

Molecular Formula
C17H23ClN2O2S
SMILES
CCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NCCN2C)Cl
InChI
InChI=1S/C17H23ClN2O2S/c1-3-4-5-10-22-16-7-6-13(11-14(16)18)15(21)12-23-17-19-8-9-20(17)2/h6-7,11H,3-5,8-10,12H2,1-2H3
InChIKey
NPEHMQWOMAJVSI-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-pentoxyphenyl)-2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11688 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12416 183.0
[M+Na]+ 377.10610 190.9
[M-H]- 353.10960 187.0
[M+NH4]+ 372.15070 197.0
[M+K]+ 393.08004 185.1
[M+H-H2O]+ 337.11414 175.2
[M+HCOO]- 399.11508 193.1
[M+CH3COO]- 413.13073 210.5
[M+Na-2H]- 375.09155 179.3
[M]+ 354.11633 190.4
[M]- 354.11743 190.4
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.